(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate

C32H55O3- — CID 59229276

IUPAC(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
SMILESCCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)CCCC(C)C(=O)[O-])=CC=C(C)C1C
InChIInChI=1S/C32H56O3/c1-8-9-23-35-31-29(7)27(5)20-22-30(31)21-19-26(4)16-11-15-24(2)13-10-14-25(3)17-12-18-28(6)32(33)34/h13,20,22,25-26,28-29,31H,8-12,14-19,21,23H2,1-7H3,(H,33,34)/p-1/b24-13+
InChIKeyINIIJJKKMNEVCQ-ZMOGYAJESA-M
MW487.79 g/mol
LogP8.20
Rot. Bonds19

About (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate

(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate (PubChem CID 59229276) has the molecular formula C32H55O3- and a molecular weight of 487.79 g/mol. Its IUPAC name is (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate.

Molecular Properties

Compound Name(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
PubChem CID59229276
Molecular FormulaC32H55O3-
Molecular Weight487.79 g/mol
Exact Mass487.42
IUPAC Name(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
SMILESCCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)CCCC(C)C(=O)[O-])=CC=C(C)C1C
InChIInChI=1S/C32H56O3/c1-8-9-23-35-31-29(7)27(5)20-22-30(31)21-19-26(4)16-11-15-24(2)13-10-14-25(3)17-12-18-28(6)32(33)34/h13,20,22,25-26,28-29,31H,8-12,14-19,21,23H2,1-7H3,(H,33,34)/p-1/b24-13+
InChIKeyINIIJJKKMNEVCQ-ZMOGYAJESA-M
XLogP8.20
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 58.20
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 (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate 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
Zeaxanthin dipalmitate
CID 5281250
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
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
Carvyl palmitate
CID 73425517
Phytyl oleate
CID 13773158

Frequently Asked Questions

What is the IUPAC name of (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate?
The IUPAC name of (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate (CID 59229276) is (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate.
What is the SMILES notation for (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate?
The canonical SMILES for (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate is CCCCOC1C(CCC(C)CCC/C(C)=C/CCC(C)CCCC(C)C(=O)[O-])=CC=C(C)C1C.
What is the InChIKey of (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate?
The InChIKey is INIIJJKKMNEVCQ-ZMOGYAJESA-M. The full InChI is InChI=1S/C32H56O3/c1-8-9-23-35-31-29(7)27(5)20-22-30(31)21-19-26(4)16-11-15-24(2)13-10-14-25(3)17-12-18-28(6)32(33)34/h13,20,22,25-26,28-29,31H,8-12,14-19,21,23H2,1-7H3,(H,33,34)/p-1/b24-13+.
What are the key properties of (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate?
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate has a molecular weight of 487.79 g/mol, XLogP of 8.20, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate is sourced from PubChem (CID 59229276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).