(6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol

C29H50O2 — CID 89374938

IUPAC(6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol
SMILESC=C(CCCC(C)CCC/C(C)=C/CCC(C)C(=C)O)OC1C(CC)C=CC(C)C1C
InChIInChI=1S/C29H50O2/c1-9-28-20-19-23(4)26(7)29(28)31-25(6)18-12-16-22(3)14-10-13-21(2)15-11-17-24(5)27(8)30/h15,19-20,22-24,26,28-30H,6,8-14,16-18H2,1-5,7H3/b21-15+
InChIKeyCOHQOXLQOIOLRM-RCCKNPSSSA-N
MW430.72 g/mol
LogP9.16
Rot. Bonds15

About (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol

(6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol (PubChem CID 89374938) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol.

Molecular Properties

Compound Name(6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol
PubChem CID89374938
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol
SMILESC=C(CCCC(C)CCC/C(C)=C/CCC(C)C(=C)O)OC1C(CC)C=CC(C)C1C
InChIInChI=1S/C29H50O2/c1-9-28-20-19-23(4)26(7)29(28)31-25(6)18-12-16-22(3)14-10-13-21(2)15-11-17-24(5)27(8)30/h15,19-20,22-24,26,28-30H,6,8-14,16-18H2,1-5,7H3/b21-15+
InChIKeyCOHQOXLQOIOLRM-RCCKNPSSSA-N
XLogP9.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
CID 59824181
(E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-5-enoate
CID 59824213
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
CID 59271352
(E)-6,10-dimethylpentadec-5-en-2-ol
CID 129151744
(5E,10E)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59229337
(6E)-3,7-dimethyldeca-1,6,9-trien-2-ol
CID 89256398
(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate
CID 59271564
14-(2-ethyl-5,6-dimethylcyclohexa-1,3-dien-1-yl)oxy-15-hydroxy-2,6,10-trimethylpentadec-6-enoic acid
CID 72571506
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(4R)-1-methyl-4-[(5Z,10S,14S,18S)-6,10,14,18,22-pentamethyltricosa-1,5-dien-2-yl]cyclohexene
CID 162876231

Frequently Asked Questions

What is the IUPAC name of (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol?
The IUPAC name of (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol (CID 89374938) is (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol.
What is the SMILES notation for (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol?
The canonical SMILES for (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol is C=C(CCCC(C)CCC/C(C)=C/CCC(C)C(=C)O)OC1C(CC)C=CC(C)C1C.
What is the InChIKey of (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol?
The InChIKey is COHQOXLQOIOLRM-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H50O2/c1-9-28-20-19-23(4)26(7)29(28)31-25(6)18-12-16-22(3)14-10-13-21(2)15-11-17-24(5)27(8)30/h15,19-20,22-24,26,28-30H,6,8-14,16-18H2,1-5,7H3/b21-15+.
What are the key properties of (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol?
(6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol has a molecular weight of 430.72 g/mol, XLogP of 9.16, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-15-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-3,7,11-trimethylhexadeca-1,6,15-trien-2-ol is sourced from PubChem (CID 89374938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).