3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal

C14H22O — CID 90945429

IUPAC3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal
SMILESCC(CC=O)C1=CCC2CCCCC12C
InChIInChI=1S/C14H22O/c1-11(8-10-15)13-7-6-12-5-3-4-9-14(12,13)2/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyYCBPKSALWBUOHD-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds3

About 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal

3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal (PubChem CID 90945429) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal.

Molecular Properties

Compound Name3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal
PubChem CID90945429
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal
SMILESCC(CC=O)C1=CCC2CCCCC12C
InChIInChI=1S/C14H22O/c1-11(8-10-15)13-7-6-12-5-3-4-9-14(12,13)2/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyYCBPKSALWBUOHD-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
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

(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
fluoro (3R)-3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanoate
CID 144643280
(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
CID 101365491
3a-methyl-3-methylsulfanyl-1,4,5,6,7,7a-hexahydroindene
CID 144643263
(4R,7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dimethyloct-5-enal
CID 140549126
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
CID 59964396
CID 59964396
3-[4-(3,3-dimethylcyclohexyl)phenyl]butanal
CID 117399936
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 143727779
(3aS,7S,7aS)-3a,7-dimethyl-3-[(2R)-4-methylsulfanylbutan-2-yl]-1,4,5,6,7,7a-hexahydroindene
CID 59087057
(7aS)-1-[(E,2S)-6,6-dimethylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(4S,7aS)-1-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 162100883
3-(4-methylcyclohexen-1-yl)butanal
CID 87256380

Frequently Asked Questions

What is the IUPAC name of 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal?
The IUPAC name of 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal (CID 90945429) is 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal.
What is the SMILES notation for 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal?
The canonical SMILES for 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal is CC(CC=O)C1=CCC2CCCCC12C.
What is the InChIKey of 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal?
The InChIKey is YCBPKSALWBUOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-11(8-10-15)13-7-6-12-5-3-4-9-14(12,13)2/h7,10-12H,3-6,8-9H2,1-2H3.
What are the key properties of 3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal?
3-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal has a molecular weight of 206.33 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-(7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl)butanal is sourced from PubChem (CID 90945429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).