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

C34H57O3- — CID 59271285

IUPAC(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate
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)/p-1/b26-15+,27-19+
InChIKeySQVQGXXEVPEEAN-XKJBPUOOSA-M
MW513.83 g/mol
LogP8.90
Rot. Bonds20

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

(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate (PubChem CID 59271285) has the molecular formula C34H57O3- and a molecular weight of 513.83 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-dienoate.

Molecular Properties

Compound Name(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate
PubChem CID59271285
Molecular FormulaC34H57O3-
Molecular Weight513.83 g/mol
Exact Mass513.43
IUPAC Name(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate
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)/p-1/b26-15+,27-19+
InChIKeySQVQGXXEVPEEAN-XKJBPUOOSA-M
XLogP8.90
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Retinol Palmitate
CID 5280531
Methoprene
CID 5366546
S-Methoprene
CID 1711973
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Dehydromonacolin K
CID 71315317
Xantofyl Palmitate
CID 5281240
Retinyl linoleate
CID 9807563
Retinyl dodecanoate
CID 5352715
11-cis-Retinyl palmitate
CID 5459829
Retinyl oleate
CID 11699609
Phytyl laurate
CID 24837746
Adaptinol
CID 6373854

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-dienoate?
The IUPAC name of (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate (CID 59271285) is (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate.
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-dienoate?
The canonical SMILES for (5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate 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-dienoate?
The InChIKey is SQVQGXXEVPEEAN-XKJBPUOOSA-M. 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)/p-1/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-dienoate?
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoate has a molecular weight of 513.83 g/mol, XLogP of 8.90, 20 rotatable bonds, 0 hydrogen bond donors, and 3 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-dienoate is sourced from PubChem (CID 59271285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).