2-cyclopentylbut-3-enal

C9H14O — CID 174258878

IUPAC2-cyclopentylbut-3-enal
SMILESC=CC(C=O)C1CCCC1
InChIInChI=1S/C9H14O/c1-2-8(7-10)9-5-3-4-6-9/h2,7-9H,1,3-6H2
InChIKeyQZQUQUVPBIDJIP-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.18
Rot. Bonds3

About 2-cyclopentylbut-3-enal

2-cyclopentylbut-3-enal (PubChem CID 174258878) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-cyclopentylbut-3-enal.

Molecular Properties

Compound Name2-cyclopentylbut-3-enal
PubChem CID174258878
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-cyclopentylbut-3-enal
SMILESC=CC(C=O)C1CCCC1
InChIInChI=1S/C9H14O/c1-2-8(7-10)9-5-3-4-6-9/h2,7-9H,1,3-6H2
InChIKeyQZQUQUVPBIDJIP-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyclohexylbutanal
CID 88959248
3-chloro-2-cyclohexylpropanal
CID 88702401
3-bromo-2-cyclohexylpropanal
CID 174462116
(1S)-1-cyclohexylprop-2-en-1-ol
CID 11171021
[(1S)-1-cyclohexylprop-2-enyl]azanium chloride
CID 134963376
1-cyclopentylbut-3-en-2-ol
CID 19868238
(2R)-2-amino-3-cyclopentylpropanal
CID 54251321
1-cyclohexylprop-2-enylphosphonic acid
CID 22756742
4-amino-2-cyclohexylbutanal
CID 134207931
[(3S,4E)-undeca-1,4-dien-3-yl]cyclohexane
CID 101458379
[(2R)-1-bromobut-3-en-2-yl]cyclohexane
CID 102075703
1,2,2-tricyclohexylethylcyclohexane
CID 59850833

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylbut-3-enal?
The IUPAC name of 2-cyclopentylbut-3-enal (CID 174258878) is 2-cyclopentylbut-3-enal.
What is the SMILES notation for 2-cyclopentylbut-3-enal?
The canonical SMILES for 2-cyclopentylbut-3-enal is C=CC(C=O)C1CCCC1.
What is the InChIKey of 2-cyclopentylbut-3-enal?
The InChIKey is QZQUQUVPBIDJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-2-8(7-10)9-5-3-4-6-9/h2,7-9H,1,3-6H2.
What are the key properties of 2-cyclopentylbut-3-enal?
2-cyclopentylbut-3-enal has a molecular weight of 138.21 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylbut-3-enal is sourced from PubChem (CID 174258878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).