2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one

C13H22O2 — CID 134357201

IUPAC2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one
SMILESCCC=C(OCC)C1(C)CCCCC1=O
InChIInChI=1S/C13H22O2/c1-4-8-12(15-5-2)13(3)10-7-6-9-11(13)14/h8H,4-7,9-10H2,1-3H3
InChIKeyQWGWPQJTNUWOBC-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds4

About 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one

2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one (PubChem CID 134357201) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one
PubChem CID134357201
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one
SMILESCCC=C(OCC)C1(C)CCCCC1=O
InChIInChI=1S/C13H22O2/c1-4-8-12(15-5-2)13(3)10-7-6-9-11(13)14/h8H,4-7,9-10H2,1-3H3
InChIKeyQWGWPQJTNUWOBC-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one?
The IUPAC name of 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one (CID 134357201) is 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one.
What is the SMILES notation for 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one?
The canonical SMILES for 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one is CCC=C(OCC)C1(C)CCCCC1=O.
What is the InChIKey of 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one?
The InChIKey is QWGWPQJTNUWOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-8-12(15-5-2)13(3)10-7-6-9-11(13)14/h8H,4-7,9-10H2,1-3H3.
What are the key properties of 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one?
2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxybut-1-enyl)-2-methylcyclohexan-1-one is sourced from PubChem (CID 134357201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).