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

C13H22O — CID 175712383

IUPAC3-(4-tert-butylcyclohexen-1-yl)(113C)propanal
SMILESCC(C)(C)C1CC=C(CC[13CH]=O)CC1
InChIInChI=1S/C13H22O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6,10,12H,4-5,7-9H2,1-3H3/i10+1
InChIKeyWGWWNPFQPHLSIM-DETAZLGJSA-N
MW195.31 g/mol
LogP3.74
Rot. Bonds3

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

3-(4-tert-butylcyclohexen-1-yl)(113C)propanal (PubChem CID 175712383) has the molecular formula C13H22O and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexen-1-yl)(113C)propanal
PubChem CID175712383
Molecular FormulaC13H22O
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name3-(4-tert-butylcyclohexen-1-yl)(113C)propanal
SMILESCC(C)(C)C1CC=C(CC[13CH]=O)CC1
InChIInChI=1S/C13H22O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6,10,12H,4-5,7-9H2,1-3H3/i10+1
InChIKeyWGWWNPFQPHLSIM-DETAZLGJSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
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

3-(4-butan-2-ylcyclohexen-1-yl)propanal
CID 139533946
3-(4-butylcyclohexen-1-yl)(113C)propanal
CID 175712388
4-tert-butyl-1-methylcyclohexene;ethane
CID 143859971
1-bromo-4-tert-butylcyclohexene
CID 11469993
CID 59694830
CID 59694830
(4S)-1-but-3-en-2-yl-4-tert-butylcyclohexene
CID 102138929
2-[(4-tert-butylcyclohexen-1-yl)methyl]-3-chloronaphthalene-1,4-dione
CID 169227950
1-ethyl-4-(2-methylpentan-2-yl)cyclohexene
CID 142221841
CID 171375076
CID 171375076
(4-tert-butylcyclohexen-1-yl)-trimethylsilane
CID 11052929
4-tert-butyl-1-ethynylcyclohexene
CID 15783605
CID 102086849
CID 102086849

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal?
The IUPAC name of 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal (CID 175712383) is 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal.
What is the SMILES notation for 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal?
The canonical SMILES for 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal is CC(C)(C)C1CC=C(CC[13CH]=O)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal?
The InChIKey is WGWWNPFQPHLSIM-DETAZLGJSA-N. The full InChI is InChI=1S/C13H22O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6,10,12H,4-5,7-9H2,1-3H3/i10+1.
What are the key properties of 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal?
3-(4-tert-butylcyclohexen-1-yl)(113C)propanal has a molecular weight of 195.31 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexen-1-yl)(113C)propanal is sourced from PubChem (CID 175712383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).