heptylcyclohexane;propan-2-one

C16H32O — CID 143570854

IUPACheptylcyclohexane;propan-2-one
SMILESCC(C)=O.CCCCCCCC1CCCCC1
InChIInChI=1S/C13H26.C3H6O/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-3(2)4/h13H,2-12H2,1H3;1-2H3
InChIKeyXEWYDKKLHDXPPA-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.52
Rot. Bonds6

About heptylcyclohexane;propan-2-one

heptylcyclohexane;propan-2-one (PubChem CID 143570854) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is heptylcyclohexane;propan-2-one.

Molecular Properties

Compound Nameheptylcyclohexane;propan-2-one
PubChem CID143570854
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Nameheptylcyclohexane;propan-2-one
SMILESCC(C)=O.CCCCCCCC1CCCCC1
InChIInChI=1S/C13H26.C3H6O/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-3(2)4/h13H,2-12H2,1H3;1-2H3
InChIKeyXEWYDKKLHDXPPA-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
carbonyl dichloride;pentylcyclohexane
CID 19977556
azane;heptylcyclohexane
CID 121434222
ethyl acetate;hexylcyclohexane
CID 23285784
1-cyclopentylhenicosan-4-one
CID 521722
ethene;pentylcyclopentane
CID 145442606
6-decylcyclododecan-1-one
CID 21490531
butane;butylcyclohexane;pentan-2-one
CID 142809149
1,4-dihexylcyclohexane
CID 22947938

Frequently Asked Questions

What is the IUPAC name of heptylcyclohexane;propan-2-one?
The IUPAC name of heptylcyclohexane;propan-2-one (CID 143570854) is heptylcyclohexane;propan-2-one.
What is the SMILES notation for heptylcyclohexane;propan-2-one?
The canonical SMILES for heptylcyclohexane;propan-2-one is CC(C)=O.CCCCCCCC1CCCCC1.
What is the InChIKey of heptylcyclohexane;propan-2-one?
The InChIKey is XEWYDKKLHDXPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26.C3H6O/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-3(2)4/h13H,2-12H2,1H3;1-2H3.
What are the key properties of heptylcyclohexane;propan-2-one?
heptylcyclohexane;propan-2-one has a molecular weight of 240.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptylcyclohexane;propan-2-one is sourced from PubChem (CID 143570854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).