(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

C20H34O3 — CID 23466447

IUPAC(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
SMILESCOC(OC)C(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H34O3/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(21)20(22-5)23-6/h10,12,14,20H,7-9,11,13,15H2,1-6H3/b17-12+,18-14+
InChIKeyJBDHCSGTNQPBLE-NXGXIAAHSA-N
MW322.49 g/mol
LogP5.37
Rot. Bonds12

About (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one (PubChem CID 23466447) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one.

Molecular Properties

Compound Name(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
PubChem CID23466447
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
SMILESCOC(OC)C(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H34O3/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(21)20(22-5)23-6/h10,12,14,20H,7-9,11,13,15H2,1-6H3/b17-12+,18-14+
InChIKeyJBDHCSGTNQPBLE-NXGXIAAHSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one
CID 19844979
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922
2-(dimethoxymethyl)-6,10-dimethylundeca-1,5,9-triene
CID 54386558
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
2-methoxy-5,9-dimethyldeca-4,8-dienoic acid
CID 91303762
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one?
The IUPAC name of (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one (CID 23466447) is (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one.
What is the SMILES notation for (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one?
The canonical SMILES for (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one is COC(OC)C(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one?
The InChIKey is JBDHCSGTNQPBLE-NXGXIAAHSA-N. The full InChI is InChI=1S/C20H34O3/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(21)20(22-5)23-6/h10,12,14,20H,7-9,11,13,15H2,1-6H3/b17-12+,18-14+.
What are the key properties of (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one?
(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one has a molecular weight of 322.49 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one is sourced from PubChem (CID 23466447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).