(2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one

C24H40O3 — CID 71200202

IUPAC(2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one
SMILESCCC[C@H](C)C(=O)CCC(C)C1C[C@@H](COC)/C(C)=C/C(=O)/C=C\[C@H](C)C1
InChIInChI=1S/C24H40O3/c1-7-8-19(4)24(26)12-10-18(3)21-13-17(2)9-11-23(25)14-20(5)22(15-21)16-27-6/h9,11,14,17-19,21-22H,7-8,10,12-13,15-16H2,1-6H3/b11-9-,20-14+/t17-,18?,19-,21?,22-/m0/s1
InChIKeyWSUCIISHVAFECM-PFNVXPGLSA-N
MW376.58 g/mol
LogP5.79
Rot. Bonds9

About (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one

(2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one (PubChem CID 71200202) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one.

Molecular Properties

Compound Name(2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one
PubChem CID71200202
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one
SMILESCCC[C@H](C)C(=O)CCC(C)C1C[C@@H](COC)/C(C)=C/C(=O)/C=C\[C@H](C)C1
InChIInChI=1S/C24H40O3/c1-7-8-19(4)24(26)12-10-18(3)21-13-17(2)9-11-23(25)14-20(5)22(15-21)16-27-6/h9,11,14,17-19,21-22H,7-8,10,12-13,15-16H2,1-6H3/b11-9-,20-14+/t17-,18?,19-,21?,22-/m0/s1
InChIKeyWSUCIISHVAFECM-PFNVXPGLSA-N
XLogP5.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one?
The IUPAC name of (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one (CID 71200202) is (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one.
What is the SMILES notation for (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one?
The canonical SMILES for (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one is CCC[C@H](C)C(=O)CCC(C)C1C[C@@H](COC)/C(C)=C/C(=O)/C=C\[C@H](C)C1.
What is the InChIKey of (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one?
The InChIKey is WSUCIISHVAFECM-PFNVXPGLSA-N. The full InChI is InChI=1S/C24H40O3/c1-7-8-19(4)24(26)12-10-18(3)21-13-17(2)9-11-23(25)14-20(5)22(15-21)16-27-6/h9,11,14,17-19,21-22H,7-8,10,12-13,15-16H2,1-6H3/b11-9-,20-14+/t17-,18?,19-,21?,22-/m0/s1.
What are the key properties of (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one?
(2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one has a molecular weight of 376.58 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,8R,9Z)-4-(methoxymethyl)-3,8-dimethyl-6-[(6S)-6-methyl-5-oxononan-2-yl]cyclodeca-2,9-dien-1-one is sourced from PubChem (CID 71200202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).