1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene

C32H46O2 — CID 174913877

IUPAC1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene
SMILESC=C(C)c1cccc(C(C)(CCCCC)OOC(C)(CCCCC)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C32H46O2/c1-9-11-13-21-31(7,29-19-15-17-27(23-29)25(3)4)33-34-32(8,22-14-12-10-2)30-20-16-18-28(24-30)26(5)6/h15-20,23-24H,3,5,9-14,21-22H2,1-2,4,6-8H3
InChIKeyJEVQHGGMKXZYFP-UHFFFAOYSA-N
MW462.72 g/mol
LogP9.99
Rot. Bonds15

About 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene

1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene (PubChem CID 174913877) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene.

Molecular Properties

Compound Name1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene
PubChem CID174913877
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene
SMILESC=C(C)c1cccc(C(C)(CCCCC)OOC(C)(CCCCC)c2cccc(C(=C)C)c2)c1
InChIInChI=1S/C32H46O2/c1-9-11-13-21-31(7,29-19-15-17-27(23-29)25(3)4)33-34-32(8,22-14-12-10-2)30-20-16-18-28(24-30)26(5)6/h15-20,23-24H,3,5,9-14,21-22H2,1-2,4,6-8H3
InChIKeyJEVQHGGMKXZYFP-UHFFFAOYSA-N
XLogP9.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-butylperoxy-2-[1-butylperoxy-2-(3-prop-1-en-2-ylphenyl)propan-2-yl]peroxypropan-2-yl]-3-prop-1-en-2-ylbenzene
CID 172702100
1-(1,1-difluoroethyl)-3-prop-1-en-2-ylbenzene
CID 134569595
1-[2-methyl-4-[3-[2-methyl-4-(3-prop-1-en-2-ylphenyl)pent-4-en-2-yl]phenyl]pent-4-en-2-yl]-3-prop-1-en-2-ylbenzene
CID 58759055
1-[2-(2-methylbut-3-en-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene
CID 19814596
1-(2-ethoxyundecan-2-yl)-3-fluorobenzene
CID 158038244
2-phenylheptan-2-yloxysilane
CID 173162133
2,2-bis(3-prop-1-en-2-ylphenyl)hexanedioic acid
CID 21425672
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
CID 154126549
1-[2,2-bis(3-methylphenyl)propyl]-3-prop-1-en-2-ylbenzene
CID 143472200
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 158658464
[(2R)-2-hydroperoxyhexan-2-yl]benzene
CID 102075199

Frequently Asked Questions

What is the IUPAC name of 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene?
The IUPAC name of 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene (CID 174913877) is 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene.
What is the SMILES notation for 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene?
The canonical SMILES for 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene is C=C(C)c1cccc(C(C)(CCCCC)OOC(C)(CCCCC)c2cccc(C(=C)C)c2)c1.
What is the InChIKey of 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene?
The InChIKey is JEVQHGGMKXZYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-9-11-13-21-31(7,29-19-15-17-27(23-29)25(3)4)33-34-32(8,22-14-12-10-2)30-20-16-18-28(24-30)26(5)6/h15-20,23-24H,3,5,9-14,21-22H2,1-2,4,6-8H3.
What are the key properties of 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene?
1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene has a molecular weight of 462.72 g/mol, XLogP of 9.99, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-en-2-yl-3-[2-[2-(3-prop-1-en-2-ylphenyl)heptan-2-ylperoxy]heptan-2-yl]benzene is sourced from PubChem (CID 174913877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).