methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate

C32H40O3 — CID 134867837

IUPACmethyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cc2ccccc2)cc1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C32H40O3/c1-25(2)11-9-12-26(3)13-10-14-27(4)21-22-35-31-24-29(23-28-15-7-6-8-16-28)17-18-30(31)19-20-32(33)34-5/h6-8,11,13,15-21,24H,9-10,12,14,22-23H2,1-5H3/b20-19+,26-13-,27-21+
InChIKeyDZIHLZRSZZDSAU-SRFAZZCISA-N
MW472.67 g/mol
LogP8.26
Rot. Bonds13

About methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate

methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate (PubChem CID 134867837) has the molecular formula C32H40O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate
PubChem CID134867837
Molecular FormulaC32H40O3
Molecular Weight472.67 g/mol
Exact Mass472.30
IUPAC Namemethyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cc2ccccc2)cc1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C32H40O3/c1-25(2)11-9-12-26(3)13-10-14-27(4)21-22-35-31-24-29(23-28-15-7-6-8-16-28)17-18-30(31)19-20-32(33)34-5/h6-8,11,13,15-21,24H,9-10,12,14,22-23H2,1-5H3/b20-19+,26-13-,27-21+
InChIKeyDZIHLZRSZZDSAU-SRFAZZCISA-N
XLogP8.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate (CID 134867837) is methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Cc2ccccc2)cc1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C.
What is the InChIKey of methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate?
The InChIKey is DZIHLZRSZZDSAU-SRFAZZCISA-N. The full InChI is InChI=1S/C32H40O3/c1-25(2)11-9-12-26(3)13-10-14-27(4)21-22-35-31-24-29(23-28-15-7-6-8-16-28)17-18-30(31)19-20-32(33)34-5/h6-8,11,13,15-21,24H,9-10,12,14,22-23H2,1-5H3/b20-19+,26-13-,27-21+.
What are the key properties of methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate has a molecular weight of 472.67 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-benzyl-2-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 134867837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).