[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

C46H60Cl2O4 — CID 5376346

IUPAC[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
SMILESCOc1cc(CCCC(C)C)cc(OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c2cc(Cl)c(OC)c(Cl)c2)c1CCCCCCCCC(C)C
InChIInChI=1S/C46H60Cl2O4/c1-36(2)26-21-17-15-16-19-23-30-40-43(50-5)34-39(29-25-27-37(3)4)35-44(40)52-45(49)31-24-20-14-12-10-8-7-9-11-13-18-22-28-38-32-41(47)46(51-6)42(48)33-38/h7-14,18,20,22,24,28,31-37H,15-17,19,21,23,25-27,29-30H2,1-6H3/b8-7+,11-9+,12-10+,18-13+,20-14+,28-22+,31-24+
InChIKeyDTYZVYDOJOETIY-ISIXAEKRSA-N
MW747.89 g/mol
LogP13.87
Rot. Bonds24

About [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

[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 (PubChem CID 5376346) has the molecular formula C46H60Cl2O4 and a molecular weight of 747.89 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID5376346
Molecular FormulaC46H60Cl2O4
Molecular Weight747.89 g/mol
Exact Mass746.39
IUPAC Name[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
SMILESCOc1cc(CCCC(C)C)cc(OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c2cc(Cl)c(OC)c(Cl)c2)c1CCCCCCCCC(C)C
InChIInChI=1S/C46H60Cl2O4/c1-36(2)26-21-17-15-16-19-23-30-40-43(50-5)34-39(29-25-27-37(3)4)35-44(40)52-45(49)31-24-20-14-12-10-8-7-9-11-13-18-22-28-38-32-41(47)46(51-6)42(48)33-38/h7-14,18,20,22,24,28,31-37H,15-17,19,21,23,25-27,29-30H2,1-6H3/b8-7+,11-9+,12-10+,18-13+,20-14+,28-22+,31-24+
InChIKeyDTYZVYDOJOETIY-ISIXAEKRSA-N
XLogP13.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 513.87
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] 17-(4-methoxyphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
CID 613626
(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
[2-decyl-3-hydroxy-5-(4-methylpentyl)phenyl] 11-(4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenoate
CID 163036348
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
(2-decyl-3-methoxy-5-pentylphenyl) 13-(3-chloro-4-methoxyphenyl)tridecanoate
CID 630556
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(2-methylpropoxy)propyl]prop-2-enamide
CID 33235992
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate
CID 172560349
(5E,7Z,9E)-4,11-dihydroxy-15-(3,4,5-trimethoxyphenyl)pentadeca-5,7,9-trienamide
CID 88651558
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(CCCC(C)C)cc(OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c2cc(Cl)c(OC)c(Cl)c2)c1CCCCCCCCC(C)C.
What is the InChIKey of [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?
The InChIKey is DTYZVYDOJOETIY-ISIXAEKRSA-N. The full InChI is InChI=1S/C46H60Cl2O4/c1-36(2)26-21-17-15-16-19-23-30-40-43(50-5)34-39(29-25-27-37(3)4)35-44(40)52-45(49)31-24-20-14-12-10-8-7-9-11-13-18-22-28-38-32-41(47)46(51-6)42(48)33-38/h7-14,18,20,22,24,28,31-37H,15-17,19,21,23,25-27,29-30H2,1-6H3/b8-7+,11-9+,12-10+,18-13+,20-14+,28-22+,31-24+.
What are the key properties of [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?
[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 has a molecular weight of 747.89 g/mol, XLogP of 13.87, 24 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] (2E,4E,6E,8E,10E,12E,14E)-15-(3,5-dichloro-4-methoxyphenyl)pentadeca-2,4,6,8,10,12,14-heptaenoate is sourced from PubChem (CID 5376346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).