formic acid;2-pentylcyclohexan-1-one

C12H22O3 — CID 174877274

IUPACformic acid;2-pentylcyclohexan-1-one
SMILESCCCCCC1CCCCC1=O.O=CO
InChIInChI=1S/C11H20O.CH2O2/c1-2-3-4-7-10-8-5-6-9-11(10)12;2-1-3/h10H,2-9H2,1H3;1H,(H,2,3)
InChIKeyVAJMBAOTLCEAPC-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.03
Rot. Bonds4

About formic acid;2-pentylcyclohexan-1-one

formic acid;2-pentylcyclohexan-1-one (PubChem CID 174877274) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is formic acid;2-pentylcyclohexan-1-one.

Molecular Properties

Compound Nameformic acid;2-pentylcyclohexan-1-one
PubChem CID174877274
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameformic acid;2-pentylcyclohexan-1-one
SMILESCCCCCC1CCCCC1=O.O=CO
InChIInChI=1S/C11H20O.CH2O2/c1-2-3-4-7-10-8-5-6-9-11(10)12;2-1-3/h10H,2-9H2,1H3;1H,(H,2,3)
InChIKeyVAJMBAOTLCEAPC-UHFFFAOYSA-N
XLogP3.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-pentylcyclohexan-1-one?
The IUPAC name of formic acid;2-pentylcyclohexan-1-one (CID 174877274) is formic acid;2-pentylcyclohexan-1-one.
What is the SMILES notation for formic acid;2-pentylcyclohexan-1-one?
The canonical SMILES for formic acid;2-pentylcyclohexan-1-one is CCCCCC1CCCCC1=O.O=CO.
What is the InChIKey of formic acid;2-pentylcyclohexan-1-one?
The InChIKey is VAJMBAOTLCEAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O.CH2O2/c1-2-3-4-7-10-8-5-6-9-11(10)12;2-1-3/h10H,2-9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-pentylcyclohexan-1-one?
formic acid;2-pentylcyclohexan-1-one has a molecular weight of 214.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-pentylcyclohexan-1-one is sourced from PubChem (CID 174877274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).