[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

C48H64O4 — CID 613626

IUPAC[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
SMILESCOc1ccc(C=CC=CC=CC=CC=CC=CC=CC=CC(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1
InChIInChI=1S/C48H64O4/c1-40(2)28-23-19-17-18-21-25-32-45-46(51-6)38-43(31-27-29-41(3)4)39-47(45)52-48(49)33-26-22-16-14-12-10-8-7-9-11-13-15-20-24-30-42-34-36-44(50-5)37-35-42/h7-16,20,22,24,26,30,33-41H,17-19,21,23,25,27-29,31-32H2,1-6H3
InChIKeyGPPDEBSQWRNLRZ-UHFFFAOYSA-N
MW705.04 g/mol
LogP13.12
Rot. Bonds25

About [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate (PubChem CID 613626) has the molecular formula C48H64O4 and a molecular weight of 705.04 g/mol. Its IUPAC name is [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate.

Molecular Properties

Compound Name[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
PubChem CID613626
Molecular FormulaC48H64O4
Molecular Weight705.04 g/mol
Exact Mass704.48
IUPAC Name[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
SMILESCOc1ccc(C=CC=CC=CC=CC=CC=CC=CC=CC(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1
InChIInChI=1S/C48H64O4/c1-40(2)28-23-19-17-18-21-25-32-45-46(51-6)38-43(31-27-29-41(3)4)39-47(45)52-48(49)33-26-22-16-14-12-10-8-7-9-11-13-15-20-24-30-42-34-36-44(50-5)37-35-42/h7-16,20,22,24,26,30,33-41H,17-19,21,23,25,27-29,31-32H2,1-6H3
InChIKeyGPPDEBSQWRNLRZ-UHFFFAOYSA-N
XLogP13.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] (2E,4E,6E,8E,10E,12E,14E)-15-(3,5-dichloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 5376346
[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate
CID 163036348
(2-decyl-3-methoxy-5-pentylphenyl) (2E,4E,6E,8E,10E,12E,14E)-15-(3-chloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 101288355
[3-hydroxy-2-(9-methyldecyl)-5-pentylphenyl] 15-(3-chloro-4-hydroxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate
CID 163052284
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54263172
3-(methylamino)propyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475595
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The IUPAC name of [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate (CID 613626) is [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate.
What is the SMILES notation for [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The canonical SMILES for [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate is COc1ccc(C=CC=CC=CC=CC=CC=CC=CC=CC(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1.
What is the InChIKey of [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
The InChIKey is GPPDEBSQWRNLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O4/c1-40(2)28-23-19-17-18-21-25-32-45-46(51-6)38-43(31-27-29-41(3)4)39-47(45)52-48(49)33-26-22-16-14-12-10-8-7-9-11-13-15-20-24-30-42-34-36-44(50-5)37-35-42/h7-16,20,22,24,26,30,33-41H,17-19,21,23,25,27-29,31-32H2,1-6H3.
What are the key properties of [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate?
[3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate has a molecular weight of 705.04 g/mol, XLogP of 13.12, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(9-methyldecyl)-5-(4-methylpentyl)phenyl] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate is sourced from PubChem (CID 613626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).