2-but-3-en-2-yl-2-hydroxycyclohexan-1-one

C10H16O2 — CID 13056272

IUPAC2-but-3-en-2-yl-2-hydroxycyclohexan-1-one
SMILESC=CC(C)C1(O)CCCCC1=O
InChIInChI=1S/C10H16O2/c1-3-8(2)10(12)7-5-4-6-9(10)11/h3,8,12H,1,4-7H2,2H3
InChIKeyCMVRJJMQCNQLTJ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds2

About 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one

2-but-3-en-2-yl-2-hydroxycyclohexan-1-one (PubChem CID 13056272) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name2-but-3-en-2-yl-2-hydroxycyclohexan-1-one
PubChem CID13056272
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-but-3-en-2-yl-2-hydroxycyclohexan-1-one
SMILESC=CC(C)C1(O)CCCCC1=O
InChIInChI=1S/C10H16O2/c1-3-8(2)10(12)7-5-4-6-9(10)11/h3,8,12H,1,4-7H2,2H3
InChIKeyCMVRJJMQCNQLTJ-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one?
The IUPAC name of 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one (CID 13056272) is 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one.
What is the SMILES notation for 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one?
The canonical SMILES for 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one is C=CC(C)C1(O)CCCCC1=O.
What is the InChIKey of 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one?
The InChIKey is CMVRJJMQCNQLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-8(2)10(12)7-5-4-6-9(10)11/h3,8,12H,1,4-7H2,2H3.
What are the key properties of 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one?
2-but-3-en-2-yl-2-hydroxycyclohexan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-2-hydroxycyclohexan-1-one is sourced from PubChem (CID 13056272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).