(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid

C34H58O3 — CID 59271286

IUPAC(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
SMILESCCCCCCOC1C(CCC(C)CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)O)=CC=C(C)C1C
InChIInChI=1S/C34H58O3/c1-8-9-10-11-25-37-33-31(7)29(5)22-24-32(33)23-21-28(4)18-13-17-26(2)15-12-16-27(3)19-14-20-30(6)34(35)36/h15,19,22,24,28,30-31,33H,8-14,16-18,20-21,23,25H2,1-7H3,(H,35,36)/b26-15+,27-19+
InChIKeySQVQGXXEVPEEAN-XKJBPUOOSA-N
MW514.84 g/mol
LogP10.23
Rot. Bonds20

About (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid

(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid (PubChem CID 59271286) has the molecular formula C34H58O3 and a molecular weight of 514.84 g/mol. Its IUPAC name is (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid.

Molecular Properties

Compound Name(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
PubChem CID59271286
Molecular FormulaC34H58O3
Molecular Weight514.84 g/mol
Exact Mass514.44
IUPAC Name(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
SMILESCCCCCCOC1C(CCC(C)CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)O)=CC=C(C)C1C
InChIInChI=1S/C34H58O3/c1-8-9-10-11-25-37-33-31(7)29(5)22-24-32(33)23-21-28(4)18-13-17-26(2)15-12-16-27(3)19-14-20-30(6)34(35)36/h15,19,22,24,28,30-31,33H,8-14,16-18,20-21,23,25H2,1-7H3,(H,35,36)/b26-15+,27-19+
InChIKeySQVQGXXEVPEEAN-XKJBPUOOSA-N
XLogP10.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 510.23
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'}

Analyze (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane
CID 159115115
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
CID 122634722
(2Z,6Z)-3,7,11-trimethyldocosa-2,6-dienoic acid
CID 131839736
(5E,10E)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59229337
(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)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(2R,6E,10E)-13-(2-hydroxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienoic acid
CID 163107949

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid?
The IUPAC name of (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid (CID 59271286) is (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid.
What is the SMILES notation for (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid?
The canonical SMILES for (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid is CCCCCCOC1C(CCC(C)CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)O)=CC=C(C)C1C.
What is the InChIKey of (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid?
The InChIKey is SQVQGXXEVPEEAN-XKJBPUOOSA-N. The full InChI is InChI=1S/C34H58O3/c1-8-9-10-11-25-37-33-31(7)29(5)22-24-32(33)23-21-28(4)18-13-17-26(2)15-12-16-27(3)19-14-20-30(6)34(35)36/h15,19,22,24,28,30-31,33H,8-14,16-18,20-21,23,25H2,1-7H3,(H,35,36)/b26-15+,27-19+.
What are the key properties of (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid?
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid has a molecular weight of 514.84 g/mol, XLogP of 10.23, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid is sourced from PubChem (CID 59271286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).