(4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one

C14H17ClO — CID 138975552

IUPAC(4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESC=C(Cl)C[C@]12CCC=CC1=C(C)C(=O)CC2
InChIInChI=1S/C14H17ClO/c1-10(15)9-14-7-4-3-5-12(14)11(2)13(16)6-8-14/h3,5H,1,4,6-9H2,2H3/t14-/m1/s1
InChIKeyBZPKYRIZAFREDJ-CQSZACIVSA-N
MW236.74 g/mol
LogP4.14
Rot. Bonds2

About (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one

(4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one (PubChem CID 138975552) has the molecular formula C14H17ClO and a molecular weight of 236.74 g/mol. Its IUPAC name is (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one
PubChem CID138975552
Molecular FormulaC14H17ClO
Molecular Weight236.74 g/mol
Exact Mass236.10
IUPAC Name(4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one
SMILESC=C(Cl)C[C@]12CCC=CC1=C(C)C(=O)CC2
InChIInChI=1S/C14H17ClO/c1-10(15)9-14-7-4-3-5-12(14)11(2)13(16)6-8-14/h3,5H,1,4,6-9H2,2H3/t14-/m1/s1
InChIKeyBZPKYRIZAFREDJ-CQSZACIVSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one
CID 138975884
(6S)-1,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one
CID 70516230
(2S)-2-(2-chloroprop-2-enyl)-2-ethylcyclopentan-1-one
CID 134953462
(8aS)-4,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene
CID 163043079
6-(3-chlorobut-2-enyl)-6-methylcyclohex-2-en-1-one
CID 131879044
(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
5a-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 162973480
(1S,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113831
(1R,3S,8aS)-5,8a-dimethyl-6-oxo-3-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalene-1-carbonitrile
CID 125113830
propanoyl chloride;pyrrole-2,5-dione
CID 71339860
6-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 13024680
3-ethyl-2-methylcyclonona-2,4,6-trien-1-one
CID 123616852

Frequently Asked Questions

What is the IUPAC name of (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one?
The IUPAC name of (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one (CID 138975552) is (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one is C=C(Cl)C[C@]12CCC=CC1=C(C)C(=O)CC2.
What is the InChIKey of (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one?
The InChIKey is BZPKYRIZAFREDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17ClO/c1-10(15)9-14-7-4-3-5-12(14)11(2)13(16)6-8-14/h3,5H,1,4,6-9H2,2H3/t14-/m1/s1.
What are the key properties of (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one?
(4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one has a molecular weight of 236.74 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a-(2-chloroprop-2-enyl)-1-methyl-3,4,5,6-tetrahydronaphthalen-2-one is sourced from PubChem (CID 138975552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).