(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid

C36H64O3 — CID 59229458

IUPAC(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
SMILESCCCCCCCCOC1C(CCC(C)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)=CC=C(C)C1C
InChIInChI=1S/C36H64O3/c1-8-9-10-11-12-13-27-39-35-33(7)31(5)24-26-34(35)25-23-30(4)20-15-19-28(2)17-14-18-29(3)21-16-22-32(6)36(37)38/h21,24,26,28,30,32-33,35H,8-20,22-23,25,27H2,1-7H3,(H,37,38)/b29-21+
InChIKeyKWWILFGMEACZBI-XHLNEMQHSA-N
MW544.91 g/mol
LogP11.09
Rot. Bonds23

About (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid

(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid (PubChem CID 59229458) has the molecular formula C36H64O3 and a molecular weight of 544.91 g/mol. Its IUPAC name is (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid.

Molecular Properties

Compound Name(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
PubChem CID59229458
Molecular FormulaC36H64O3
Molecular Weight544.91 g/mol
Exact Mass544.49
IUPAC Name(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
SMILESCCCCCCCCOC1C(CCC(C)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)=CC=C(C)C1C
InChIInChI=1S/C36H64O3/c1-8-9-10-11-12-13-27-39-35-33(7)31(5)24-26-34(35)25-23-30(4)20-15-19-28(2)17-14-18-29(3)21-16-22-32(6)36(37)38/h21,24,26,28,30,32-33,35H,8-20,22-23,25,27H2,1-7H3,(H,37,38)/b29-21+
InChIKeyKWWILFGMEACZBI-XHLNEMQHSA-N
XLogP11.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 511.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane
CID 159115115
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
CID 122634722
(5E,10E)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59229337
14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid
CID 72571506
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59271387
(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
CID 59824181
2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
CID 59271493

Frequently Asked Questions

What is the IUPAC name of (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid?
The IUPAC name of (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid (CID 59229458) is (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid.
What is the SMILES notation for (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid?
The canonical SMILES for (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid is CCCCCCCCOC1C(CCC(C)CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)=CC=C(C)C1C.
What is the InChIKey of (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid?
The InChIKey is KWWILFGMEACZBI-XHLNEMQHSA-N. The full InChI is InChI=1S/C36H64O3/c1-8-9-10-11-12-13-27-39-35-33(7)31(5)24-26-34(35)25-23-30(4)20-15-19-28(2)17-14-18-29(3)21-16-22-32(6)36(37)38/h21,24,26,28,30,32-33,35H,8-20,22-23,25,27H2,1-7H3,(H,37,38)/b29-21+.
What are the key properties of (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid?
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid has a molecular weight of 544.91 g/mol, XLogP of 11.09, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid is sourced from PubChem (CID 59229458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).