1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one

C17H30O — CID 159405315

IUPAC1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one
SMILESCC(C)=CC1CCC(C=C(C)C)C1.CCC(C)=O
InChIInChI=1S/C13H22.C4H8O/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;1-3-4(2)5/h7-8,12-13H,5-6,9H2,1-4H3;3H2,1-2H3
InChIKeyLNWNGKLEWJKBSC-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.32
Rot. Bonds3

About 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one

1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one (PubChem CID 159405315) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one.

Molecular Properties

Compound Name1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one
PubChem CID159405315
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one
SMILESCC(C)=CC1CCC(C=C(C)C)C1.CCC(C)=O
InChIInChI=1S/C13H22.C4H8O/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;1-3-4(2)5/h7-8,12-13H,5-6,9H2,1-4H3;3H2,1-2H3
InChIKeyLNWNGKLEWJKBSC-UHFFFAOYSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.32
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-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one?
The IUPAC name of 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one (CID 159405315) is 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one.
What is the SMILES notation for 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one?
The canonical SMILES for 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one is CC(C)=CC1CCC(C=C(C)C)C1.CCC(C)=O.
What is the InChIKey of 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one?
The InChIKey is LNWNGKLEWJKBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C4H8O/c1-10(2)7-12-5-6-13(9-12)8-11(3)4;1-3-4(2)5/h7-8,12-13H,5-6,9H2,1-4H3;3H2,1-2H3.
What are the key properties of 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one?
1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one has a molecular weight of 250.43 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylprop-1-enyl)cyclopentane;butan-2-one is sourced from PubChem (CID 159405315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).