(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

C22H34O4 — CID 154812459

IUPAC(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\CCC=C(C)C)C(=O)O
InChIInChI=1S/C22H34O4/c1-17(2)9-6-13-21(22(24)25)14-8-12-18(3)10-7-11-19(4)15-16-26-20(5)23/h9-10,14-15H,6-8,11-13,16H2,1-5H3,(H,24,25)/b18-10+,19-15+,21-14+
InChIKeyORSAOVRZIKEJLG-PKSNXOPFSA-N
MW362.51 g/mol
LogP5.76
Rot. Bonds12

About (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid

(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (PubChem CID 154812459) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
PubChem CID154812459
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\CCC=C(C)C)C(=O)O
InChIInChI=1S/C22H34O4/c1-17(2)9-6-13-21(22(24)25)14-8-12-18(3)10-7-11-19(4)15-16-26-20(5)23/h9-10,14-15H,6-8,11-13,16H2,1-5H3,(H,24,25)/b18-10+,19-15+,21-14+
InChIKeyORSAOVRZIKEJLG-PKSNXOPFSA-N
XLogP5.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid with MolForge

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Related Compounds

Cavipetin B
CID 11237396
Cavipetin A
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Boletinin I
CID 11154271
Boletinin F
CID 11429615
Boletinin E
CID 11475209
Boletinin G
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(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
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schizostatin E
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(E,E,E)-7-carboxy-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol
CID 12084974

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The IUPAC name of (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid (CID 154812459) is (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid.
What is the SMILES notation for (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The canonical SMILES for (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid is CC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\CCC=C(C)C)C(=O)O.
What is the InChIKey of (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
The InChIKey is ORSAOVRZIKEJLG-PKSNXOPFSA-N. The full InChI is InChI=1S/C22H34O4/c1-17(2)9-6-13-21(22(24)25)14-8-12-18(3)10-7-11-19(4)15-16-26-20(5)23/h9-10,14-15H,6-8,11-13,16H2,1-5H3,(H,24,25)/b18-10+,19-15+,21-14+.
What are the key properties of (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid?
(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid is sourced from PubChem (CID 154812459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).