(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol

C12H16O — CID 101389726

IUPAC(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C12H16O/c1-3-10(2)12(13)9-11-7-5-4-6-8-11/h3-8,10,12-13H,1,9H2,2H3/t10-,12-/m0/s1
InChIKeyXGKTYEKNTXXHFV-JQWIXIFHSA-N
MW176.26 g/mol
LogP2.41
Rot. Bonds4

About (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol

(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol (PubChem CID 101389726) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
PubChem CID101389726
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
SMILESC=C[C@H](C)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C12H16O/c1-3-10(2)12(13)9-11-7-5-4-6-8-11/h3-8,10,12-13H,1,9H2,2H3/t10-,12-/m0/s1
InChIKeyXGKTYEKNTXXHFV-JQWIXIFHSA-N
XLogP2.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
3-ethenyl-1-phenylhexan-2-ol
CID 101129248
(2R,3R)-1-phenylhex-5-ene-2,3-diol
CID 15260077
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
3-methyl-1-phenylpentane-2,4-diol
CID 59748553
(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol
CID 57225946
(1Z,4R,5S)-2-bromo-5-methyl-1-phenylhepta-1,6-dien-4-ol
CID 135041087
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
formic acid;2-methylpropylbenzene
CID 162001374
3-methyl-1-phenylhexan-2-ol
CID 63018482
sodium;hydride;1-phenylpropan-2-ol
CID 175039142

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol?
The IUPAC name of (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol (CID 101389726) is (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol.
What is the SMILES notation for (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol?
The canonical SMILES for (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol is C=C[C@H](C)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol?
The InChIKey is XGKTYEKNTXXHFV-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H16O/c1-3-10(2)12(13)9-11-7-5-4-6-8-11/h3-8,10,12-13H,1,9H2,2H3/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol?
(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol has a molecular weight of 176.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-1-phenylpent-4-en-2-ol is sourced from PubChem (CID 101389726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).