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

C22H38O5 — CID 19844979

IUPAC(5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one
SMILESCOC(OC)C(=O)CC/C=C(/CC/C=C(\C)CCC=C(C)C)C(OC)OC
InChIInChI=1S/C22H38O5/c1-17(2)11-8-12-18(3)13-9-14-19(21(24-4)25-5)15-10-16-20(23)22(26-6)27-7/h11,13,15,21-22H,8-10,12,14,16H2,1-7H3/b18-13+,19-15-
InChIKeyHAJNRLIRKSKXOO-BUFWFCRBSA-N
MW382.54 g/mol
LogP4.97
Rot. Bonds15

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

(5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one (PubChem CID 19844979) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one.

Molecular Properties

Compound Name(5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one
PubChem CID19844979
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one
SMILESCOC(OC)C(=O)CC/C=C(/CC/C=C(\C)CCC=C(C)C)C(OC)OC
InChIInChI=1S/C22H38O5/c1-17(2)11-8-12-18(3)13-9-14-19(21(24-4)25-5)15-10-16-20(23)22(26-6)27-7/h11,13,15,21-22H,8-10,12,14,16H2,1-7H3/b18-13+,19-15-
InChIKeyHAJNRLIRKSKXOO-BUFWFCRBSA-N
XLogP4.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one with MolForge

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Related Compounds

(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 23466447
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922
(2Z,6E,10E)-1-chloro-3-(dimethoxymethyl)-7-methyldodeca-2,6,10-triene
CID 19844970
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

Frequently Asked Questions

What is the IUPAC name of (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one?
The IUPAC name of (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one (CID 19844979) is (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one.
What is the SMILES notation for (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one?
The canonical SMILES for (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one is COC(OC)C(=O)CC/C=C(/CC/C=C(\C)CCC=C(C)C)C(OC)OC.
What is the InChIKey of (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one?
The InChIKey is HAJNRLIRKSKXOO-BUFWFCRBSA-N. The full InChI is InChI=1S/C22H38O5/c1-17(2)11-8-12-18(3)13-9-14-19(21(24-4)25-5)15-10-16-20(23)22(26-6)27-7/h11,13,15,21-22H,8-10,12,14,16H2,1-7H3/b18-13+,19-15-.
What are the key properties of (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one?
(5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one has a molecular weight of 382.54 g/mol, XLogP of 4.97, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9E)-6-(dimethoxymethyl)-1,1-dimethoxy-10,14-dimethylpentadeca-5,9,13-trien-2-one is sourced from PubChem (CID 19844979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).