(5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C24H38O3 — CID 145356022

IUPAC(5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(=O)C(C)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/C24H38O3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-21-16-22(26-6)24(27-7)23(25)20(21)5/h10,12,14,20-21H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14+/t20?,21-/m1/s1
InChIKeyXHWDZSBFYMWYLY-VIDPBFMHSA-N
MW374.57 g/mol
LogP6.53
Rot. Bonds10

About (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

(5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 145356022) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID145356022
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(=O)C(C)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/C24H38O3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-21-16-22(26-6)24(27-7)23(25)20(21)5/h10,12,14,20-21H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14+/t20?,21-/m1/s1
InChIKeyXHWDZSBFYMWYLY-VIDPBFMHSA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

(5R,6R)-2,3-dimethoxy-5,6-dimethylcyclohex-2-ene-1,4-dione
CID 155859146
CID 9991775
CID 9991775
2-Methoxy-6-(1-methyl-2-oxopropyl) benzoquinone
CID 3025886
2,3-Dimethoxy-5,6-dimethylcyclohex-2-ene-1,4-dione
CID 12310244
Malbranicin
CID 21149987
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
2,3-dimethoxy-5-[(2S)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 163065511
2,3-Dimethoxy-5-methyl-6-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl)-2,5-cyclohexadiene-1,4-dione
CID 6436802
2,3-dimethoxy-5-methyl-6-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]cyclohexa-2,5-diene-1,4-dione
CID 5476367
3-Methoxy-5-methylcyclohex-2-en-1-one
CID 12641265
Methoxy-5-methylcyclohex-2-enone
CID 129652246
3-Ethoxy-6-propan-2-ylcyclohex-2-en-1-one
CID 10375079

Frequently Asked Questions

What is the IUPAC name of (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 145356022) is (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1=C(OC)C(=O)C(C)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1.
What is the InChIKey of (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is XHWDZSBFYMWYLY-VIDPBFMHSA-N. The full InChI is InChI=1S/C24H38O3/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-21-16-22(26-6)24(27-7)23(25)20(21)5/h10,12,14,20-21H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14+/t20?,21-/m1/s1.
What are the key properties of (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
(5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 374.57 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 145356022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).