dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate

C50H62O10 — CID 158543500

IUPACdodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCC.C=CC(=O)OCCCOc1ccc(C(OO)c2ccc(-c3ccc4cc(OCCCOC(=O)C=C)ccc4c3)cc2)cc1
InChIInChI=1S/C35H34O8.C15H28O2/c1-3-33(36)41-21-5-19-39-31-16-13-27(14-17-31)35(43-38)26-9-7-25(8-10-26)28-11-12-30-24-32(18-15-29(30)23-28)40-20-6-22-42-34(37)4-2;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h3-4,7-18,23-24,35,38H,1-2,5-6,19-22H2;4H,2-3,5-14H2,1H3
InChIKeyHOUYVSHATRIURP-UHFFFAOYSA-N
MW823.04 g/mol
LogP11.72
Rot. Bonds28

About dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate

dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate (PubChem CID 158543500) has the molecular formula C50H62O10 and a molecular weight of 823.04 g/mol. Its IUPAC name is dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Namedodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate
PubChem CID158543500
Molecular FormulaC50H62O10
Molecular Weight823.04 g/mol
Exact Mass822.43
IUPAC Namedodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCC.C=CC(=O)OCCCOc1ccc(C(OO)c2ccc(-c3ccc4cc(OCCCOC(=O)C=C)ccc4c3)cc2)cc1
InChIInChI=1S/C35H34O8.C15H28O2/c1-3-33(36)41-21-5-19-39-31-16-13-27(14-17-31)35(43-38)26-9-7-25(8-10-26)28-11-12-30-24-32(18-15-29(30)23-28)40-20-6-22-42-34(37)4-2;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h3-4,7-18,23-24,35,38H,1-2,5-6,19-22H2;4H,2-3,5-14H2,1H3
InChIKeyHOUYVSHATRIURP-UHFFFAOYSA-N
XLogP11.72
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
CID 20566704
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one
CID 59695892
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
[4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate
CID 90393287
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570

Frequently Asked Questions

What is the IUPAC name of dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate (CID 158543500) is dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCC.C=CC(=O)OCCCOc1ccc(C(OO)c2ccc(-c3ccc4cc(OCCCOC(=O)C=C)ccc4c3)cc2)cc1.
What is the InChIKey of dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate?
The InChIKey is HOUYVSHATRIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O8.C15H28O2/c1-3-33(36)41-21-5-19-39-31-16-13-27(14-17-31)35(43-38)26-9-7-25(8-10-26)28-11-12-30-24-32(18-15-29(30)23-28)40-20-6-22-42-34(37)4-2;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h3-4,7-18,23-24,35,38H,1-2,5-6,19-22H2;4H,2-3,5-14H2,1H3.
What are the key properties of dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate?
dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate has a molecular weight of 823.04 g/mol, XLogP of 11.72, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl prop-2-enoate;3-[4-[hydroperoxy-[4-[6-(3-prop-2-enoyloxypropoxy)naphthalen-2-yl]phenyl]methyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 158543500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).