2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one

C15H24O4 — CID 72751231

IUPAC2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
SMILESC=C(CCC=C(C)C)C1CC(O)C(C)(O)C(O)C1=O
InChIInChI=1S/C15H24O4/c1-9(2)6-5-7-10(3)11-8-12(16)15(4,19)14(18)13(11)17/h6,11-12,14,16,18-19H,3,5,7-8H2,1-2,4H3
InChIKeyQDYJJDBZEHVSMQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP1.35
Rot. Bonds4

About 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one

2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one (PubChem CID 72751231) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
PubChem CID72751231
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
SMILESC=C(CCC=C(C)C)C1CC(O)C(C)(O)C(O)C1=O
InChIInChI=1S/C15H24O4/c1-9(2)6-5-7-10(3)11-8-12(16)15(4,19)14(18)13(11)17/h6,11-12,14,16,18-19H,3,5,7-8H2,1-2,4H3
InChIKeyQDYJJDBZEHVSMQ-UHFFFAOYSA-N
XLogP1.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-methyl-7-(6-methylhepta-1,5-dien-2-yl)-6-propan-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 15347151
(2S,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 102285240
1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane
CID 163061333
(2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclopentan-1-one
CID 5279291
methyl-[1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexyl]azanide
CID 163149049
4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 75220675
1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 527060
(1S,2R,3R,5R,6R,7R,8R)-2,8-dimethyl-5-(6-methylhepta-1,5-dien-2-yl)tricyclo[5.3.0.02,6]decan-3-ol
CID 11022554
(1R,3aS,4S,7R,8aR)-1,4-dimethyl-7-(6-methylhepta-1,5-dien-2-yl)-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
CID 162846564
(3R,4aR,8aR)-5,8a-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 71569019
[(1R,2R,4S,8R)-2-methyl-8-(6-methylhepta-1,5-dien-2-yl)-3-oxo-5-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl] acetate
CID 11100029
(3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 145280152

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one?
The IUPAC name of 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one (CID 72751231) is 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one?
The canonical SMILES for 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one is C=C(CCC=C(C)C)C1CC(O)C(C)(O)C(O)C1=O.
What is the InChIKey of 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one?
The InChIKey is QDYJJDBZEHVSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(2)6-5-7-10(3)11-8-12(16)15(4,19)14(18)13(11)17/h6,11-12,14,16,18-19H,3,5,7-8H2,1-2,4H3.
What are the key properties of 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one?
2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one has a molecular weight of 268.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one is sourced from PubChem (CID 72751231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).