3-(4-butylcyclohexen-1-yl)(113C)propanal

C13H22O — CID 175712388

IUPAC3-(4-butylcyclohexen-1-yl)(113C)propanal
SMILESCCCCC1CC=C(CC[13CH]=O)CC1
InChIInChI=1S/C13H22O/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h9,11-12H,2-8,10H2,1H3/i11+1
InChIKeyMDIMALZUYFCVCN-KHWBWMQUSA-N
MW195.31 g/mol
LogP3.88
Rot. Bonds6

About 3-(4-butylcyclohexen-1-yl)(113C)propanal

3-(4-butylcyclohexen-1-yl)(113C)propanal (PubChem CID 175712388) has the molecular formula C13H22O and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(4-butylcyclohexen-1-yl)(113C)propanal.

Molecular Properties

Compound Name3-(4-butylcyclohexen-1-yl)(113C)propanal
PubChem CID175712388
Molecular FormulaC13H22O
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name3-(4-butylcyclohexen-1-yl)(113C)propanal
SMILESCCCCC1CC=C(CC[13CH]=O)CC1
InChIInChI=1S/C13H22O/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h9,11-12H,2-8,10H2,1H3/i11+1
InChIKeyMDIMALZUYFCVCN-KHWBWMQUSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.88
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-[2-(4-butylcyclohexen-1-yl)ethyl]-1,3-dioxolane
CID 162745512
4-[4-(4-heptylcyclohexyl)butyl]-1-[6-[6-[4-[4-(4-heptylcyclohexyl)butyl]cyclohexen-1-yl]hexoxy]hexyl]cyclohexene
CID 139803872
4-[3-(4-propylcyclohexyl)propyl]-1-[3-[3-[4-[3-(4-propylcyclohexyl)propyl]cyclohexen-1-yl]propoxy]propyl]cyclohexene
CID 139803689
3-(4-tert-butylcyclohexen-1-yl)(113C)propanal
CID 175712383
3-(4-butan-2-ylcyclohexen-1-yl)propanal
CID 139533946
1-nonyl-4-prop-2-enylcyclohexene
CID 175939867
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
4-butylcyclohexene-1-carboxylic acid
CID 14066826
2-methyl-3-(4-propylcyclohexen-1-yl)propanal
CID 150601403
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
1-(2-cycloheptylethyl)-4-hexylcycloheptene
CID 91180129
4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803814

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylcyclohexen-1-yl)(113C)propanal?
The IUPAC name of 3-(4-butylcyclohexen-1-yl)(113C)propanal (CID 175712388) is 3-(4-butylcyclohexen-1-yl)(113C)propanal.
What is the SMILES notation for 3-(4-butylcyclohexen-1-yl)(113C)propanal?
The canonical SMILES for 3-(4-butylcyclohexen-1-yl)(113C)propanal is CCCCC1CC=C(CC[13CH]=O)CC1.
What is the InChIKey of 3-(4-butylcyclohexen-1-yl)(113C)propanal?
The InChIKey is MDIMALZUYFCVCN-KHWBWMQUSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h9,11-12H,2-8,10H2,1H3/i11+1.
What are the key properties of 3-(4-butylcyclohexen-1-yl)(113C)propanal?
3-(4-butylcyclohexen-1-yl)(113C)propanal has a molecular weight of 195.31 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylcyclohexen-1-yl)(113C)propanal is sourced from PubChem (CID 175712388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).