1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde

C12H18O — CID 130035554

IUPAC1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde
SMILESCC1=CCC2CC(C=O)CCC12C
InChIInChI=1S/C12H18O/c1-9-3-4-11-7-10(8-13)5-6-12(9,11)2/h3,8,10-11H,4-7H2,1-2H3
InChIKeySFDCDYJGVJQFQG-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.96
Rot. Bonds1

About 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde

1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde (PubChem CID 130035554) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde.

Molecular Properties

Compound Name1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde
PubChem CID130035554
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde
SMILESCC1=CCC2CC(C=O)CCC12C
InChIInChI=1S/C12H18O/c1-9-3-4-11-7-10(8-13)5-6-12(9,11)2/h3,8,10-11H,4-7H2,1-2H3
InChIKeySFDCDYJGVJQFQG-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.96
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

(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
CID 101365491
4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine
CID 144706233
4,4-dimethylcyclohexane-1-carbaldehyde;(6E)-6-(methoxymethylidene)-3,3-dimethylcyclohexene
CID 161423581
(1S,4R,5R,7S)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-9-ene
CID 22211718
3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal
CID 90945429
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 1201529
4,5-dimethylcyclohept-3-ene-1-carbaldehyde
CID 143847275
(7E)-7-(bromomethylidene)-3,3a-dimethyl-4,5,6,7a-tetrahydro-1H-indene
CID 143477699
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene-1-carbothialdehyde
CID 142672744
1,3-dimethylcyclohex-2-ene-1,4-dicarbaldehyde
CID 163399254
1-methylcycloheptane-1,4-dicarbaldehyde
CID 154936654
2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde;2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde;(1R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane;(1S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 157344386

Frequently Asked Questions

What is the IUPAC name of 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde?
The IUPAC name of 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde (CID 130035554) is 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde.
What is the SMILES notation for 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde?
The canonical SMILES for 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde is CC1=CCC2CC(C=O)CCC12C.
What is the InChIKey of 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde?
The InChIKey is SFDCDYJGVJQFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9-3-4-11-7-10(8-13)5-6-12(9,11)2/h3,8,10-11H,4-7H2,1-2H3.
What are the key properties of 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde?
1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde has a molecular weight of 178.28 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde is sourced from PubChem (CID 130035554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).