1-(1-hydroxycycloheptyl)hex-5-en-1-one

C13H22O2 — CID 103450126

IUPAC1-(1-hydroxycycloheptyl)hex-5-en-1-one
SMILESC=CCCCC(=O)C1(O)CCCCCC1
InChIInChI=1S/C13H22O2/c1-2-3-6-9-12(14)13(15)10-7-4-5-8-11-13/h2,15H,1,3-11H2
InChIKeyVYLUEGZUEQACMO-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.00
Rot. Bonds5

About 1-(1-hydroxycycloheptyl)hex-5-en-1-one

1-(1-hydroxycycloheptyl)hex-5-en-1-one (PubChem CID 103450126) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(1-hydroxycycloheptyl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(1-hydroxycycloheptyl)hex-5-en-1-one
PubChem CID103450126
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(1-hydroxycycloheptyl)hex-5-en-1-one
SMILESC=CCCCC(=O)C1(O)CCCCCC1
InChIInChI=1S/C13H22O2/c1-2-3-6-9-12(14)13(15)10-7-4-5-8-11-13/h2,15H,1,3-11H2
InChIKeyVYLUEGZUEQACMO-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.00
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 1-(1-hydroxycycloheptyl)hex-5-en-1-one?
The IUPAC name of 1-(1-hydroxycycloheptyl)hex-5-en-1-one (CID 103450126) is 1-(1-hydroxycycloheptyl)hex-5-en-1-one.
What is the SMILES notation for 1-(1-hydroxycycloheptyl)hex-5-en-1-one?
The canonical SMILES for 1-(1-hydroxycycloheptyl)hex-5-en-1-one is C=CCCCC(=O)C1(O)CCCCCC1.
What is the InChIKey of 1-(1-hydroxycycloheptyl)hex-5-en-1-one?
The InChIKey is VYLUEGZUEQACMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-6-9-12(14)13(15)10-7-4-5-8-11-13/h2,15H,1,3-11H2.
What are the key properties of 1-(1-hydroxycycloheptyl)hex-5-en-1-one?
1-(1-hydroxycycloheptyl)hex-5-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycycloheptyl)hex-5-en-1-one is sourced from PubChem (CID 103450126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).