1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene

C18H36O — CID 170590257

IUPAC1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene
SMILESC=CC.CCC.CCCC(=O)CC1CCCC(C)C1
InChIInChI=1S/C12H22O.C3H8.C3H6/c1-3-5-12(13)9-11-7-4-6-10(2)8-11;2*1-3-2/h10-11H,3-9H2,1-2H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyBUHZBXWUVHPWTF-UHFFFAOYSA-N
MW268.49 g/mol
LogP6.18
Rot. Bonds4

About 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene

1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene (PubChem CID 170590257) has the molecular formula C18H36O and a molecular weight of 268.49 g/mol. Its IUPAC name is 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene.

Molecular Properties

Compound Name1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene
PubChem CID170590257
Molecular FormulaC18H36O
Molecular Weight268.49 g/mol
Exact Mass268.28
IUPAC Name1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene
SMILESC=CC.CCC.CCCC(=O)CC1CCCC(C)C1
InChIInChI=1S/C12H22O.C3H8.C3H6/c1-3-5-12(13)9-11-7-4-6-10(2)8-11;2*1-3-2/h10-11H,3-9H2,1-2H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyBUHZBXWUVHPWTF-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.49
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene?
The IUPAC name of 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene (CID 170590257) is 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene.
What is the SMILES notation for 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene?
The canonical SMILES for 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene is C=CC.CCC.CCCC(=O)CC1CCCC(C)C1.
What is the InChIKey of 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene?
The InChIKey is BUHZBXWUVHPWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.C3H8.C3H6/c1-3-5-12(13)9-11-7-4-6-10(2)8-11;2*1-3-2/h10-11H,3-9H2,1-2H3;3H2,1-2H3;3H,1H2,2H3.
What are the key properties of 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene?
1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene has a molecular weight of 268.49 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexyl)pentan-2-one;propane;prop-1-ene is sourced from PubChem (CID 170590257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).