(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one

C14H18O2 — CID 57106440

IUPAC(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1cccc(C[C@@H]2CCCCC2=O)c1
InChIInChI=1S/C14H18O2/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15/h4-5,7,10,12H,2-3,6,8-9H2,1H3/t12-/m0/s1
InChIKeyKFTYDTJYPQAGHY-LBPRGKRZSA-N
MW218.30 g/mol
LogP3.00
Rot. Bonds3

About (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one

(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one (PubChem CID 57106440) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
PubChem CID57106440
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1cccc(C[C@@H]2CCCCC2=O)c1
InChIInChI=1S/C14H18O2/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15/h4-5,7,10,12H,2-3,6,8-9H2,1H3/t12-/m0/s1
InChIKeyKFTYDTJYPQAGHY-LBPRGKRZSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 145337501
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62614928
2-[(3-methylphenyl)methyl]cyclohexan-1-one
CID 15472354
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
2-[(3-methoxy-N-methylanilino)methyl]cyclopentan-1-one
CID 62611884
(4aR,5R,8aR)-5-hydroxy-5-[2-(3-methoxyphenyl)ethyl]-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one
CID 125180728
2-[(5-fluoro-2-methoxyphenyl)methyl]cyclohexan-1-one
CID 82083610
1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane
CID 64509318
5-ethyl-2-[2-(3-methoxyphenyl)ethyl]cycloheptan-1-one
CID 123788448
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
1-methoxy-3-[(4-methylcyclohexyl)methyl]benzene
CID 70967395
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one (CID 57106440) is (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one is COc1cccc(C[C@@H]2CCCCC2=O)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one?
The InChIKey is KFTYDTJYPQAGHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18O2/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15/h4-5,7,10,12H,2-3,6,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one?
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 57106440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).