(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one

C12H16O2 — CID 143900211

IUPAC(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one
SMILESCOc1cc([C@H](C)C(C)=O)ccc1C
InChIInChI=1S/C12H16O2/c1-8-5-6-11(7-12(8)14-4)9(2)10(3)13/h5-7,9H,1-4H3/t9-/m1/s1
InChIKeyZINDDDQOSWOEAO-SECBINFHSA-N
MW192.26 g/mol
LogP2.70
Rot. Bonds3

About (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one

(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one (PubChem CID 143900211) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one
PubChem CID143900211
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one
SMILESCOc1cc([C@H](C)C(C)=O)ccc1C
InChIInChI=1S/C12H16O2/c1-8-5-6-11(7-12(8)14-4)9(2)10(3)13/h5-7,9H,1-4H3/t9-/m1/s1
InChIKeyZINDDDQOSWOEAO-SECBINFHSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
1-amino-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 55296322
1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 130894180
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
(1S,2S)-1-(3-methoxy-4-methylphenyl)propane-1,2-diamine
CID 130934760
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
3-(3-methoxy-4-methylphenyl)butan-1-ol
CID 72978410
2-methoxy-1-methyl-4-(1-phenylethyl)benzene
CID 57234669
2-(3-methoxy-4-methylphenyl)butan-1-ol
CID 139504441
2-methoxy-1-(3-methoxy-4-methylphenyl)ethanol
CID 115819121
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol
CID 171225063

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one?
The IUPAC name of (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one (CID 143900211) is (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one?
The canonical SMILES for (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one is COc1cc([C@H](C)C(C)=O)ccc1C.
What is the InChIKey of (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one?
The InChIKey is ZINDDDQOSWOEAO-SECBINFHSA-N. The full InChI is InChI=1S/C12H16O2/c1-8-5-6-11(7-12(8)14-4)9(2)10(3)13/h5-7,9H,1-4H3/t9-/m1/s1.
What are the key properties of (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one?
(3S)-3-(3-methoxy-4-methylphenyl)butan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxy-4-methylphenyl)butan-2-one is sourced from PubChem (CID 143900211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).