(3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol

C13H16O2 — CID 129208683

IUPAC(3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol
SMILESC#CCO[C@H](c1ccccc1)C(C)CO
InChIInChI=1S/C13H16O2/c1-3-9-15-13(11(2)10-14)12-7-5-4-6-8-12/h1,4-8,11,13-14H,9-10H2,2H3/t11?,13-/m0/s1
InChIKeyVPFIUIQUTZAPRM-YUZLPWPTSA-N
MW204.27 g/mol
LogP2.01
Rot. Bonds5

About (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol

(3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol (PubChem CID 129208683) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol.

Molecular Properties

Compound Name(3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol
PubChem CID129208683
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol
SMILESC#CCO[C@H](c1ccccc1)C(C)CO
InChIInChI=1S/C13H16O2/c1-3-9-15-13(11(2)10-14)12-7-5-4-6-8-12/h1,4-8,11,13-14H,9-10H2,2H3/t11?,13-/m0/s1
InChIKeyVPFIUIQUTZAPRM-YUZLPWPTSA-N
XLogP2.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroperoxy-2-methyl-3-phenylpropan-1-ol
CID 89323490
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
[methoxy(prop-2-ynoxy)methyl]benzene
CID 150071968
(2-iodo-1-prop-2-ynoxyethyl)benzene
CID 25053624
[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene
CID 54271236
prop-2-ynyl 2-phenylbutanoate
CID 78790069
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
(1S)-1-phenyl-2-prop-2-ynoxyethanamine
CID 146597037
[1-prop-2-ynoxy-2-(trifluoromethyl)prop-2-enyl]benzene
CID 139250875
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
1-prop-2-ynoxybuta-2,3-dienylbenzene
CID 11217642
5-(1-prop-2-ynoxyethyl)pyrimidine
CID 14434922

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol?
The IUPAC name of (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol (CID 129208683) is (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol.
What is the SMILES notation for (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol?
The canonical SMILES for (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol is C#CCO[C@H](c1ccccc1)C(C)CO.
What is the InChIKey of (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol?
The InChIKey is VPFIUIQUTZAPRM-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-9-15-13(11(2)10-14)12-7-5-4-6-8-12/h1,4-8,11,13-14H,9-10H2,2H3/t11?,13-/m0/s1.
What are the key properties of (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol?
(3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol has a molecular weight of 204.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol is sourced from PubChem (CID 129208683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).