4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde

C10H8O2 — CID 93496079

IUPAC4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde
SMILESC#C[C@@H](O)c1ccc(C=O)cc1
InChIInChI=1S/C10H8O2/c1-2-10(12)9-5-3-8(7-11)4-6-9/h1,3-7,10,12H/t10-/m1/s1
InChIKeyNMMBVNXSEIEVPD-SNVBAGLBSA-N
MW160.17 g/mol
LogP1.17
Rot. Bonds2

About 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde

4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde (PubChem CID 93496079) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde
PubChem CID93496079
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde
SMILESC#C[C@@H](O)c1ccc(C=O)cc1
InChIInChI=1S/C10H8O2/c1-2-10(12)9-5-3-8(7-11)4-6-9/h1,3-7,10,12H/t10-/m1/s1
InChIKeyNMMBVNXSEIEVPD-SNVBAGLBSA-N
XLogP1.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-phenylphenyl)prop-2-yn-1-ol
CID 129371328
4-[hydroxy(phenyl)methyl]benzaldehyde
CID 11806006
[(E)-1-(dimethylamino)-3-[4-(1-hydroxyprop-2-ynyl)phenyl]prop-2-enylidene]tungsten
CID 11353164
4-propan-2-ylbenzaldehyde
CID 326
magnesium;benzaldehyde;ethane;ethyne;oxolane;1-phenylprop-2-yn-1-ol;1-phenylprop-2-yn-1-one;bromide
CID 159103237
4-(3-bromo-1-hydroxypropyl)benzaldehyde
CID 141472310
4-(1-hydroxybut-3-enyl)benzaldehyde
CID 86200229
4-(1-hydroxypropan-2-yl)benzaldehyde
CID 130131368
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
4-hydroxybenzaldehyde;propan-2-ol
CID 18939132
4-[chloro(fluoro)methyl]benzaldehyde
CID 54039604
benzene;terephthalaldehyde
CID 163498156

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde?
The IUPAC name of 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde (CID 93496079) is 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde.
What is the SMILES notation for 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde?
The canonical SMILES for 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde is C#C[C@@H](O)c1ccc(C=O)cc1.
What is the InChIKey of 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde?
The InChIKey is NMMBVNXSEIEVPD-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H8O2/c1-2-10(12)9-5-3-8(7-11)4-6-9/h1,3-7,10,12H/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde?
4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde has a molecular weight of 160.17 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyprop-2-ynyl]benzaldehyde is sourced from PubChem (CID 93496079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).