2-methyl-3-(4-propylcyclohexen-1-yl)propanal

C13H22O — CID 150601403

IUPAC2-methyl-3-(4-propylcyclohexen-1-yl)propanal
SMILESCCCC1CC=C(CC(C)C=O)CC1
InChIInChI=1S/C13H22O/c1-3-4-12-5-7-13(8-6-12)9-11(2)10-14/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyIRYKJUGEMKGNIX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds5

About 2-methyl-3-(4-propylcyclohexen-1-yl)propanal

2-methyl-3-(4-propylcyclohexen-1-yl)propanal (PubChem CID 150601403) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-methyl-3-(4-propylcyclohexen-1-yl)propanal.

Molecular Properties

Compound Name2-methyl-3-(4-propylcyclohexen-1-yl)propanal
PubChem CID150601403
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-methyl-3-(4-propylcyclohexen-1-yl)propanal
SMILESCCCC1CC=C(CC(C)C=O)CC1
InChIInChI=1S/C13H22O/c1-3-4-12-5-7-13(8-6-12)9-11(2)10-14/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyIRYKJUGEMKGNIX-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
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

2-methyl-3-[(4R)-4-propylcyclopenten-1-yl]propanal
CID 166790842
2-methyl-3-(3-propylcyclopenten-1-yl)propanal
CID 166064221
[(4R)-4-propylcyclohexen-1-yl]methanol
CID 163783069
1-(1,3-dioxolan-2-yl)-2-methyl-3-[(4S)-4-propylcyclohexen-1-yl]propan-1-one
CID 139533951
3-(4-butylcyclohexen-1-yl)(113C)propanal
CID 175712388
4-[3-(4-propylcyclohexyl)propyl]-1-[3-[3-[4-[3-(4-propylcyclohexyl)propyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene
CID 139803689
(2S)-2-hydroxy-3-[(4S)-4-pentylcyclohexen-1-yl]-1-phenylpropan-1-one
CID 177472539
1-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]-2-methylpropan-2-ol
CID 155166911
2-[2-(4-butylcyclohexen-1-yl)ethyl]-1,3-dioxolane
CID 162745512
4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803814
1-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19988035
[4-(ethylaminomethyl)cyclohexen-1-yl]methanol
CID 123453013

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-propylcyclohexen-1-yl)propanal?
The IUPAC name of 2-methyl-3-(4-propylcyclohexen-1-yl)propanal (CID 150601403) is 2-methyl-3-(4-propylcyclohexen-1-yl)propanal.
What is the SMILES notation for 2-methyl-3-(4-propylcyclohexen-1-yl)propanal?
The canonical SMILES for 2-methyl-3-(4-propylcyclohexen-1-yl)propanal is CCCC1CC=C(CC(C)C=O)CC1.
What is the InChIKey of 2-methyl-3-(4-propylcyclohexen-1-yl)propanal?
The InChIKey is IRYKJUGEMKGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-3-4-12-5-7-13(8-6-12)9-11(2)10-14/h7,10-12H,3-6,8-9H2,1-2H3.
What are the key properties of 2-methyl-3-(4-propylcyclohexen-1-yl)propanal?
2-methyl-3-(4-propylcyclohexen-1-yl)propanal has a molecular weight of 194.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-propylcyclohexen-1-yl)propanal is sourced from PubChem (CID 150601403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).