1-cyclopropyl-1-ethoxyheptan-2-one

C12H22O2 — CID 116709315

IUPAC1-cyclopropyl-1-ethoxyheptan-2-one
SMILESCCCCCC(=O)C(OCC)C1CC1
InChIInChI=1S/C12H22O2/c1-3-5-6-7-11(13)12(14-4-2)10-8-9-10/h10,12H,3-9H2,1-2H3
InChIKeyRKOSZKSZQRRRBB-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds8

About 1-cyclopropyl-1-ethoxyheptan-2-one

1-cyclopropyl-1-ethoxyheptan-2-one (PubChem CID 116709315) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-cyclopropyl-1-ethoxyheptan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-1-ethoxyheptan-2-one
PubChem CID116709315
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-cyclopropyl-1-ethoxyheptan-2-one
SMILESCCCCCC(=O)C(OCC)C1CC1
InChIInChI=1S/C12H22O2/c1-3-5-6-7-11(13)12(14-4-2)10-8-9-10/h10,12H,3-9H2,1-2H3
InChIKeyRKOSZKSZQRRRBB-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-1-methoxytetradecan-2-one
CID 116708948
1-cycloheptyl-1-ethoxypentan-2-one
CID 83226001
1,1-diethoxydodecan-2-one
CID 79494973
1-(2,5-dimethylcyclopentyl)-1-methoxyheptan-2-one
CID 67436154
2-cyclopropyl-2-ethoxy-1-(4-methylcyclohexyl)ethanone
CID 116709436
1-(2,5-dimethylcyclopentyl)-1-methoxydecan-2-one
CID 67418604
1-cyclohex-3-en-1-yl-1-ethoxypentan-2-one
CID 83225395
2-ethoxy-2-(thiolan-3-yl)acetic acid
CID 107133941
1-(2,6-dimethylcyclohexyl)-1-methoxydecan-2-one
CID 118577342
1-cycloheptyl-2-cyclopropyl-2-ethoxyethanone
CID 116709413
diethyl 2-hexanoylpropanedioate
CID 11065103
[cyclopropyl(iodo)methyl] hexadecanoate
CID 172567192

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-ethoxyheptan-2-one?
The IUPAC name of 1-cyclopropyl-1-ethoxyheptan-2-one (CID 116709315) is 1-cyclopropyl-1-ethoxyheptan-2-one.
What is the SMILES notation for 1-cyclopropyl-1-ethoxyheptan-2-one?
The canonical SMILES for 1-cyclopropyl-1-ethoxyheptan-2-one is CCCCCC(=O)C(OCC)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-ethoxyheptan-2-one?
The InChIKey is RKOSZKSZQRRRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-6-7-11(13)12(14-4-2)10-8-9-10/h10,12H,3-9H2,1-2H3.
What are the key properties of 1-cyclopropyl-1-ethoxyheptan-2-one?
1-cyclopropyl-1-ethoxyheptan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-ethoxyheptan-2-one is sourced from PubChem (CID 116709315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).