2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one

C21H36O2 — CID 123356731

IUPAC2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one
SMILESCCCCCC1CC(=O)C(CC=C(C)CCC=C(C)C)C(O)C1
InChIInChI=1S/C21H36O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,18-20,22H,5-8,10-11,13-15H2,1-4H3
InChIKeyBTZFXRRRTPIDPI-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.61
Rot. Bonds9

About 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one

2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one (PubChem CID 123356731) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one
PubChem CID123356731
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one
SMILESCCCCCC1CC(=O)C(CC=C(C)CCC=C(C)C)C(O)C1
InChIInChI=1S/C21H36O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,18-20,22H,5-8,10-11,13-15H2,1-4H3
InChIKeyBTZFXRRRTPIDPI-UHFFFAOYSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethylocta-2,6-dienyl)cyclohexane-1,3-dione
CID 70579950
6-heptyloxan-2-one;3-methyl-5-pentylcyclohex-2-en-1-ol;5-octyloxolan-2-one;3-(2-oxopropyl)-2-pentylcyclopentan-1-one;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-ol;2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentan-1-one
CID 158563103
3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265
5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123941390
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclohexan-1-one
CID 12619393
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione
CID 141279225
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
(8E)-9,13-dimethyltetradeca-8,12-dien-6-ol
CID 15717608
2-(3,7-dimethylocta-2,6-dienyl)-3,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123323171
dibutyl (1R,2S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylate
CID 90326837

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one (CID 123356731) is 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one is CCCCCC1CC(=O)C(CC=C(C)CCC=C(C)C)C(O)C1.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one?
The InChIKey is BTZFXRRRTPIDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,18-20,22H,5-8,10-11,13-15H2,1-4H3.
What are the key properties of 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one?
2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one has a molecular weight of 320.52 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylcyclohexan-1-one is sourced from PubChem (CID 123356731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).