1-[(1S,3R)-3-propylcycloheptyl]ethanone

C12H22O — CID 165024764

IUPAC1-[(1S,3R)-3-propylcycloheptyl]ethanone
SMILESCCC[C@@H]1CCCC[C@H](C(C)=O)C1
InChIInChI=1S/C12H22O/c1-3-6-11-7-4-5-8-12(9-11)10(2)13/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeySNMXMDILVREKKI-NEPJUHHUSA-N
MW182.31 g/mol
LogP3.57
Rot. Bonds3

About 1-[(1S,3R)-3-propylcycloheptyl]ethanone

1-[(1S,3R)-3-propylcycloheptyl]ethanone (PubChem CID 165024764) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-[(1S,3R)-3-propylcycloheptyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R)-3-propylcycloheptyl]ethanone
PubChem CID165024764
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-[(1S,3R)-3-propylcycloheptyl]ethanone
SMILESCCC[C@@H]1CCCC[C@H](C(C)=O)C1
InChIInChI=1S/C12H22O/c1-3-6-11-7-4-5-8-12(9-11)10(2)13/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeySNMXMDILVREKKI-NEPJUHHUSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-propylcyclohexane-1-carboxamide
CID 141116974
trans-(1S,3S)-1-prop-1-en-2-yl-3-propylcyclohexane
CID 155697508
1-cyclopentylethanone;propane
CID 145026358
4-propylcyclononane-1-carboxylic acid
CID 123911377
1-[3-(2-methylpropyl)cyclohexyl]ethanone
CID 107430523
propylcyclotetradecane
CID 90991550
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
1-[3-(hydroxymethyl)cyclobutyl]ethanone
CID 158201402
formaldehyde;propylcyclohexane
CID 174845889
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
1-(3-iodocyclohexyl)ethanone
CID 12564078
1-chloro-3-propylcyclohexane
CID 64516368

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-propylcycloheptyl]ethanone?
The IUPAC name of 1-[(1S,3R)-3-propylcycloheptyl]ethanone (CID 165024764) is 1-[(1S,3R)-3-propylcycloheptyl]ethanone.
What is the SMILES notation for 1-[(1S,3R)-3-propylcycloheptyl]ethanone?
The canonical SMILES for 1-[(1S,3R)-3-propylcycloheptyl]ethanone is CCC[C@@H]1CCCC[C@H](C(C)=O)C1.
What is the InChIKey of 1-[(1S,3R)-3-propylcycloheptyl]ethanone?
The InChIKey is SNMXMDILVREKKI-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H22O/c1-3-6-11-7-4-5-8-12(9-11)10(2)13/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 1-[(1S,3R)-3-propylcycloheptyl]ethanone?
1-[(1S,3R)-3-propylcycloheptyl]ethanone has a molecular weight of 182.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-propylcycloheptyl]ethanone is sourced from PubChem (CID 165024764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).