1-[(2S)-hexan-2-yl]-3-methylbenzene

C13H20 — CID 177146416

IUPAC1-[(2S)-hexan-2-yl]-3-methylbenzene
SMILESCCCC[C@H](C)c1cccc(C)c1
InChIInChI=1S/C13H20/c1-4-5-8-12(3)13-9-6-7-11(2)10-13/h6-7,9-10,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyPVCSHKKUTMIKEW-LBPRGKRZSA-N
MW176.30 g/mol
LogP4.29
Rot. Bonds4

About 1-[(2S)-hexan-2-yl]-3-methylbenzene

1-[(2S)-hexan-2-yl]-3-methylbenzene (PubChem CID 177146416) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-[(2S)-hexan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[(2S)-hexan-2-yl]-3-methylbenzene
PubChem CID177146416
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-[(2S)-hexan-2-yl]-3-methylbenzene
SMILESCCCC[C@H](C)c1cccc(C)c1
InChIInChI=1S/C13H20/c1-4-5-8-12(3)13-9-6-7-11(2)10-13/h6-7,9-10,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyPVCSHKKUTMIKEW-LBPRGKRZSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-methylphenyl)-N-propan-2-ylpentan-1-amine
CID 79412449
1-(3-methylphenyl)decan-1-ol
CID 63411280
2-(3-methylphenyl)propan-1-ol
CID 21478686
3-pentadecan-2-ylphenol
CID 57199867
1-decan-2-yl-3-ethylbenzene
CID 123801933
2-(3-methylphenyl)heptane-1,3-diamine
CID 20848406
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81019471
1-[1-(disulfanyl)hexyl]-3-methylbenzene
CID 166830915
1-decan-2-yl-3-octylbenzene
CID 173491759
1-(3-methylphenyl)butane-1-thiol
CID 175144384

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-hexan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[(2S)-hexan-2-yl]-3-methylbenzene (CID 177146416) is 1-[(2S)-hexan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[(2S)-hexan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[(2S)-hexan-2-yl]-3-methylbenzene is CCCC[C@H](C)c1cccc(C)c1.
What is the InChIKey of 1-[(2S)-hexan-2-yl]-3-methylbenzene?
The InChIKey is PVCSHKKUTMIKEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20/c1-4-5-8-12(3)13-9-6-7-11(2)10-13/h6-7,9-10,12H,4-5,8H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-hexan-2-yl]-3-methylbenzene?
1-[(2S)-hexan-2-yl]-3-methylbenzene has a molecular weight of 176.30 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-hexan-2-yl]-3-methylbenzene is sourced from PubChem (CID 177146416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).