4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one

C14H24O2 — CID 70081936

IUPAC4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1CC(O)(CCCCC)CCC1=O
InChIInChI=1S/C14H24O2/c1-3-5-6-9-14(16)10-8-13(15)12(11-14)7-4-2/h4,12,16H,2-3,5-11H2,1H3
InChIKeyFXULKTBNFCSQPS-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.24
Rot. Bonds6

About 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one

4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one (PubChem CID 70081936) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one
PubChem CID70081936
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1CC(O)(CCCCC)CCC1=O
InChIInChI=1S/C14H24O2/c1-3-5-6-9-14(16)10-8-13(15)12(11-14)7-4-2/h4,12,16H,2-3,5-11H2,1H3
InChIKeyFXULKTBNFCSQPS-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one (CID 70081936) is 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one is C=CCC1CC(O)(CCCCC)CCC1=O.
What is the InChIKey of 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one?
The InChIKey is FXULKTBNFCSQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-6-9-14(16)10-8-13(15)12(11-14)7-4-2/h4,12,16H,2-3,5-11H2,1H3.
What are the key properties of 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one?
4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-pentyl-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 70081936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).