1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one

C15H18O — CID 114962262

IUPAC1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
SMILESCCCC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C15H18O/c1-2-5-13(16)15-12-9-8-10-6-3-4-7-11(10)14(12)15/h3-4,6-7,12,14-15H,2,5,8-9H2,1H3
InChIKeySSTBPEDQDLBLOA-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.33
Rot. Bonds3

About 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one

1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one (PubChem CID 114962262) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
PubChem CID114962262
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
SMILESCCCC(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C15H18O/c1-2-5-13(16)15-12-9-8-10-6-3-4-7-11(10)14(12)15/h3-4,6-7,12,14-15H,2,5,8-9H2,1H3
InChIKeySSTBPEDQDLBLOA-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Tetralone
CID 68266
3-Phenylcyclohexanone
CID 273661
4-Phenylcyclohexanone
CID 78605
4,7-Dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
CID 5316902
13-Methyl-4,4-bisnor-8,11,13-podocarpatrien-3-one
CID 6708561
1,2,3,4-Tetrahydro-4-methylnaphthalen-1-one
CID 89232
1,2,3,4-Tetrahydro-1-methylnaphthalen-2-one
CID 98209
2-Benzylcyclohexan-1-one
CID 98945
1-(1,2,3,4-Tetrahydro-4,4-dimethyl-1-naphthyl)propan-1-one
CID 166445
8-Methyl-1-tetralone
CID 162619
(4S)-10-Nor-calamenen-10-one
CID 73350586
10-nor-Calamenen-10-one
CID 6429078

Frequently Asked Questions

What is the IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one?
The IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one (CID 114962262) is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one.
What is the SMILES notation for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one?
The canonical SMILES for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one is CCCC(=O)C1C2CCc3ccccc3C21.
What is the InChIKey of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one?
The InChIKey is SSTBPEDQDLBLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-2-5-13(16)15-12-9-8-10-6-3-4-7-11(10)14(12)15/h3-4,6-7,12,14-15H,2,5,8-9H2,1H3.
What are the key properties of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one?
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one has a molecular weight of 214.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one is sourced from PubChem (CID 114962262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).