oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol

C70H70O18 — CID 158332049

IUPACoxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol
SMILESC1CCOC1.C=CC(=O)OCCOc1ccc2cc(C(=O)O)ccc2c1.C=CC(=O)OCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCOC(=O)C=C)ccc5c4)c(CCC)c3)ccc2c1.CCCc1cc(O)ccc1O
InChIInChI=1S/C41H36O10.C16H14O5.C9H12O2.C4H8O/c1-4-7-31-26-36(50-40(44)32-10-8-29-24-34(14-12-27(29)22-32)46-18-20-48-38(42)5-2)16-17-37(31)51-41(45)33-11-9-30-25-35(15-13-28(30)23-33)47-19-21-49-39(43)6-3;1-2-15(17)21-8-7-20-14-6-5-11-9-13(16(18)19)4-3-12(11)10-14;1-2-3-7-6-8(10)4-5-9(7)11;1-2-4-5-3-1/h5-6,8-17,22-26H,2-4,7,18-21H2,1H3;2-6,9-10H,1,7-8H2,(H,18,19);4-6,10-11H,2-3H2,1H3;1-4H2
InChIKeyGQCZYQZHXPRZIF-UHFFFAOYSA-N
MW1199.31 g/mol
LogP13.09
Rot. Bonds24

About oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol

oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol (PubChem CID 158332049) has the molecular formula C70H70O18 and a molecular weight of 1199.31 g/mol. Its IUPAC name is oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol.

Molecular Properties

Compound Nameoxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol
PubChem CID158332049
Molecular FormulaC70H70O18
Molecular Weight1199.31 g/mol
Exact Mass1198.46
IUPAC Nameoxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol
SMILESC1CCOC1.C=CC(=O)OCCOc1ccc2cc(C(=O)O)ccc2c1.C=CC(=O)OCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCOC(=O)C=C)ccc5c4)c(CCC)c3)ccc2c1.CCCc1cc(O)ccc1O
InChIInChI=1S/C41H36O10.C16H14O5.C9H12O2.C4H8O/c1-4-7-31-26-36(50-40(44)32-10-8-29-24-34(14-12-27(29)22-32)46-18-20-48-38(42)5-2)16-17-37(31)51-41(45)33-11-9-30-25-35(15-13-28(30)23-33)47-19-21-49-39(43)6-3;1-2-15(17)21-8-7-20-14-6-5-11-9-13(16(18)19)4-3-12(11)10-14;1-2-3-7-6-8(10)4-5-9(7)11;1-2-4-5-3-1/h5-6,8-17,22-26H,2-4,7,18-21H2,1H3;2-6,9-10H,1,7-8H2,(H,18,19);4-6,10-11H,2-3H2,1H3;1-4H2
InChIKeyGQCZYQZHXPRZIF-UHFFFAOYSA-N
XLogP13.09
TPSA246.18 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.31
LogP ≤ 513.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol with MolForge

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Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
methane;methanesulfonyl chloride;6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylic acid;4-phenylmethoxy-2-propylphenol;(4-phenylmethoxy-2-propylphenyl) 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 158008506
[6-(5-ethenoxy-5-oxopentoxy)naphthalen-2-yl] 6-(4-prop-2-enoyloxybenzoyl)oxy-7-propylnaphthalene-2-carboxylate
CID 59422752
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
[4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58141873

Frequently Asked Questions

What is the IUPAC name of oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol?
The IUPAC name of oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol (CID 158332049) is oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol.
What is the SMILES notation for oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol?
The canonical SMILES for oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol is C1CCOC1.C=CC(=O)OCCOc1ccc2cc(C(=O)O)ccc2c1.C=CC(=O)OCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCOC(=O)C=C)ccc5c4)c(CCC)c3)ccc2c1.CCCc1cc(O)ccc1O.
What is the InChIKey of oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol?
The InChIKey is GQCZYQZHXPRZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O10.C16H14O5.C9H12O2.C4H8O/c1-4-7-31-26-36(50-40(44)32-10-8-29-24-34(14-12-27(29)22-32)46-18-20-48-38(42)5-2)16-17-37(31)51-41(45)33-11-9-30-25-35(15-13-28(30)23-33)47-19-21-49-39(43)6-3;1-2-15(17)21-8-7-20-14-6-5-11-9-13(16(18)19)4-3-12(11)10-14;1-2-3-7-6-8(10)4-5-9(7)11;1-2-4-5-3-1/h5-6,8-17,22-26H,2-4,7,18-21H2,1H3;2-6,9-10H,1,7-8H2,(H,18,19);4-6,10-11H,2-3H2,1H3;1-4H2.
What are the key properties of oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol?
oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol has a molecular weight of 1199.31 g/mol, XLogP of 13.09, 24 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;[4-[6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxy-3-propylphenyl] 6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate;6-(2-prop-2-enoyloxyethoxy)naphthalene-2-carboxylic acid;2-propylbenzene-1,4-diol is sourced from PubChem (CID 158332049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).