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

C15H16O — CID 115781050

IUPAC1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C15H16O/c1-9(2)15(16)14-12-8-7-10-5-3-4-6-11(10)13(12)14/h3-6,12-14H,1,7-8H2,2H3
InChIKeyZJCMOVWQQWKMDT-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.11
Rot. Bonds2

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

1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one (PubChem CID 115781050) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one
PubChem CID115781050
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1C2CCc3ccccc3C21
InChIInChI=1S/C15H16O/c1-9(2)15(16)14-12-8-7-10-5-3-4-6-11(10)13(12)14/h3-6,12-14H,1,7-8H2,2H3
InChIKeyZJCMOVWQQWKMDT-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)butan-1-one
CID 114962262
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-(3,5-dimethylphenyl)methanone
CID 114963038
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671471
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2,4-dimethylpentan-1-one
CID 114285008
(2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid
CID 21356022
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-(3-methylcyclohexyl)methanone
CID 114976389
5-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carbonyl)furan-2-carboxylic acid
CID 106946876
N-[(2S)-1-hydroxybutan-2-yl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104981049
N-(1-chloro-3-methylbutan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114305529
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82745694
N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114316551
N-[2-(2-chloroethoxy)ethyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114297799

Frequently Asked Questions

What is the IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one (CID 115781050) is 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1C2CCc3ccccc3C21.
What is the InChIKey of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one?
The InChIKey is ZJCMOVWQQWKMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O/c1-9(2)15(16)14-12-8-7-10-5-3-4-6-11(10)13(12)14/h3-6,12-14H,1,7-8H2,2H3.
What are the key properties of 1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one?
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 3.11, 2 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)-2-methylprop-2-en-1-one is sourced from PubChem (CID 115781050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).