ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane

C49H70O14 — CID 144756810

IUPACethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(CC)c2)cc1.CC.CC.CC.CC.CCC
InChIInChI=1S/C38H38O14.C3H8.4C2H6/c1-4-26-25-31(49-35(41)27-11-15-29(16-12-27)50-37(43)47-23-9-7-21-45-33(39)5-2)19-20-32(26)52-36(42)28-13-17-30(18-14-28)51-38(44)48-24-10-8-22-46-34(40)6-3;1-3-2;4*1-2/h5-6,11-20,25H,2-4,7-10,21-24H2,1H3;3H2,1-2H3;4*1-2H3
InChIKeyBAPRPNGVJDRIPU-UHFFFAOYSA-N
MW883.08 g/mol
LogP12.26
Rot. Bonds19

About ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane

ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane (PubChem CID 144756810) has the molecular formula C49H70O14 and a molecular weight of 883.08 g/mol. Its IUPAC name is ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane.

Molecular Properties

Compound Nameethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane
PubChem CID144756810
Molecular FormulaC49H70O14
Molecular Weight883.08 g/mol
Exact Mass882.48
IUPAC Nameethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane
SMILESC=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(CC)c2)cc1.CC.CC.CC.CC.CCC
InChIInChI=1S/C38H38O14.C3H8.4C2H6/c1-4-26-25-31(49-35(41)27-11-15-29(16-12-27)50-37(43)47-23-9-7-21-45-33(39)5-2)19-20-32(26)52-36(42)28-13-17-30(18-14-28)51-38(44)48-24-10-8-22-46-34(40)6-3;1-3-2;4*1-2/h5-6,11-20,25H,2-4,7-10,21-24H2,1H3;3H2,1-2H3;4*1-2H3
InChIKeyBAPRPNGVJDRIPU-UHFFFAOYSA-N
XLogP12.26
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.08
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate
CID 58722618
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
[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
[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

Frequently Asked Questions

What is the IUPAC name of ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane?
The IUPAC name of ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane (CID 144756810) is ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane.
What is the SMILES notation for ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane?
The canonical SMILES for ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane is C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)c(CC)c2)cc1.CC.CC.CC.CC.CCC.
What is the InChIKey of ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane?
The InChIKey is BAPRPNGVJDRIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O14.C3H8.4C2H6/c1-4-26-25-31(49-35(41)27-11-15-29(16-12-27)50-37(43)47-23-9-7-21-45-33(39)5-2)19-20-32(26)52-36(42)28-13-17-30(18-14-28)51-38(44)48-24-10-8-22-46-34(40)6-3;1-3-2;4*1-2/h5-6,11-20,25H,2-4,7-10,21-24H2,1H3;3H2,1-2H3;4*1-2H3.
What are the key properties of ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane?
ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane has a molecular weight of 883.08 g/mol, XLogP of 12.26, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;propane is sourced from PubChem (CID 144756810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).