heptan-2-one;pent-1-ene

C12H24O — CID 21192006

IUPACheptan-2-one;pent-1-ene
SMILESC=CCCC.CCCCCC(C)=O
InChIInChI=1S/C7H14O.C5H10/c1-3-4-5-6-7(2)8;1-3-5-4-2/h3-6H2,1-2H3;3H,1,4-5H2,2H3
InChIKeyYIXQGARGMQSTMY-UHFFFAOYSA-N
MW184.32 g/mol
LogP4.13
Rot. Bonds6

About heptan-2-one;pent-1-ene

heptan-2-one;pent-1-ene (PubChem CID 21192006) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is heptan-2-one;pent-1-ene.

Molecular Properties

Compound Nameheptan-2-one;pent-1-ene
PubChem CID21192006
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Nameheptan-2-one;pent-1-ene
SMILESC=CCCC.CCCCCC(C)=O
InChIInChI=1S/C7H14O.C5H10/c1-3-4-5-6-7(2)8;1-3-5-4-2/h3-6H2,1-2H3;3H,1,4-5H2,2H3
InChIKeyYIXQGARGMQSTMY-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 175716466
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Frequently Asked Questions

What is the IUPAC name of heptan-2-one;pent-1-ene?
The IUPAC name of heptan-2-one;pent-1-ene (CID 21192006) is heptan-2-one;pent-1-ene.
What is the SMILES notation for heptan-2-one;pent-1-ene?
The canonical SMILES for heptan-2-one;pent-1-ene is C=CCCC.CCCCCC(C)=O.
What is the InChIKey of heptan-2-one;pent-1-ene?
The InChIKey is YIXQGARGMQSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C5H10/c1-3-4-5-6-7(2)8;1-3-5-4-2/h3-6H2,1-2H3;3H,1,4-5H2,2H3.
What are the key properties of heptan-2-one;pent-1-ene?
heptan-2-one;pent-1-ene has a molecular weight of 184.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-one;pent-1-ene is sourced from PubChem (CID 21192006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).