3-cyclohex-3-en-1-ylbutanal

C10H16O — CID 87133688

IUPAC3-cyclohex-3-en-1-ylbutanal
SMILESCC(CC=O)C1CC=CCC1
InChIInChI=1S/C10H16O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-3,8-10H,4-7H2,1H3
InChIKeyNVJHPRSHTKAPRJ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.57
Rot. Bonds3

About 3-cyclohex-3-en-1-ylbutanal

3-cyclohex-3-en-1-ylbutanal (PubChem CID 87133688) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-ylbutanal.

Molecular Properties

Compound Name3-cyclohex-3-en-1-ylbutanal
PubChem CID87133688
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3-cyclohex-3-en-1-ylbutanal
SMILESCC(CC=O)C1CC=CCC1
InChIInChI=1S/C10H16O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-3,8-10H,4-7H2,1H3
InChIKeyNVJHPRSHTKAPRJ-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.57
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

Citronellal
CID 7794
Perillaldehyde
CID 16441
6-Octenal, 3,7-dimethyl-, (3R)-
CID 75427
3-Cyclohexene-1-carboxaldehyde
CID 7508
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
alpha-Cyclocitral
CID 94143
1-p-Menthen-9-al
CID 520440
Perillaldehyde, (-)-
CID 2724159
(S)-(-)-Citronellal
CID 443157
Vertonal
CID 101150
2,4-Dimethyl-3-cyclohexene carboxaldehyde
CID 93375
3-Cyclohexene-1-propanal, beta,4-dimethyl-
CID 110923

Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-3-en-1-ylbutanal?
The IUPAC name of 3-cyclohex-3-en-1-ylbutanal (CID 87133688) is 3-cyclohex-3-en-1-ylbutanal.
What is the SMILES notation for 3-cyclohex-3-en-1-ylbutanal?
The canonical SMILES for 3-cyclohex-3-en-1-ylbutanal is CC(CC=O)C1CC=CCC1.
What is the InChIKey of 3-cyclohex-3-en-1-ylbutanal?
The InChIKey is NVJHPRSHTKAPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-3,8-10H,4-7H2,1H3.
What are the key properties of 3-cyclohex-3-en-1-ylbutanal?
3-cyclohex-3-en-1-ylbutanal has a molecular weight of 152.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-ylbutanal is sourced from PubChem (CID 87133688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).