(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid

C28H48O3 — CID 59824181

IUPAC(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
SMILESC=C(CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)OC1C(CC)C=CC(C)C1C
InChIInChI=1S/C28H48O3/c1-8-26-19-18-22(4)25(7)27(26)31-24(6)17-11-15-21(3)13-9-12-20(2)14-10-16-23(5)28(29)30/h14,18-19,21-23,25-27H,6,8-13,15-17H2,1-5,7H3,(H,29,30)/b20-14+
InChIKeyQFFATKSRVXQKDS-XSFVSMFZSA-N
MW432.69 g/mol
LogP8.18
Rot. Bonds15

About (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid

(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid (PubChem CID 59824181) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid.

Molecular Properties

Compound Name(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
PubChem CID59824181
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid
SMILESC=C(CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)OC1C(CC)C=CC(C)C1C
InChIInChI=1S/C28H48O3/c1-8-26-19-18-22(4)25(7)27(26)31-24(6)17-11-15-21(3)13-9-12-20(2)14-10-16-23(5)28(29)30/h14,18-19,21-23,25-27H,6,8-13,15-17H2,1-5,7H3,(H,29,30)/b20-14+
InChIKeyQFFATKSRVXQKDS-XSFVSMFZSA-N
XLogP8.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.18
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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid?
The IUPAC name of (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid (CID 59824181) is (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid.
What is the SMILES notation for (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid?
The canonical SMILES for (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid is C=C(CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)OC1C(CC)C=CC(C)C1C.
What is the InChIKey of (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid?
The InChIKey is QFFATKSRVXQKDS-XSFVSMFZSA-N. The full InChI is InChI=1S/C28H48O3/c1-8-26-19-18-22(4)25(7)27(26)31-24(6)17-11-15-21(3)13-9-12-20(2)14-10-16-23(5)28(29)30/h14,18-19,21-23,25-27H,6,8-13,15-17H2,1-5,7H3,(H,29,30)/b20-14+.
What are the key properties of (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid?
(5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid has a molecular weight of 432.69 g/mol, XLogP of 8.18, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-14-(2-ethyl-5,6-dimethylcyclohex-3-en-1-yl)oxy-2,6,10-trimethylpentadeca-5,14-dienoic acid is sourced from PubChem (CID 59824181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).