(4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal

C12H12O3 — CID 101460771

IUPAC(4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal
SMILESCOCO[C@H](C#CC=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-14-10-15-12(8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,9,12H,10H2,1H3/t12-/m1/s1
InChIKeyQIZJYCCOSXBPBT-GFCCVEGCSA-N
MW204.22 g/mol
LogP1.55
Rot. Bonds4

About (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal

(4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal (PubChem CID 101460771) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal.

Molecular Properties

Compound Name(4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal
PubChem CID101460771
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal
SMILESCOCO[C@H](C#CC=O)c1ccccc1
InChIInChI=1S/C12H12O3/c1-14-10-15-12(8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,9,12H,10H2,1H3/t12-/m1/s1
InChIKeyQIZJYCCOSXBPBT-GFCCVEGCSA-N
XLogP1.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[methoxymethoxy(phenyl)methyl]-N-methylaniline
CID 118542303
(1S,2S)-2-(methoxymethoxy)-1-phenylbut-3-yn-1-ol
CID 10655873
[(1S,2E)-1-(methoxymethoxy)penta-2,4-dienyl]benzene
CID 100919694
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888
[2-(methoxymethoxy)-3-phenylsulfanylpropyl]sulfanylbenzene
CID 22910217
2-(methoxymethoxy)propylbenzene
CID 11367357
N,N,N',N'-tetrakis(2-methoxyethyl)-1,2-diphenylethane-1,2-diamine
CID 613655
N-[ethoxy(phenyl)methyl]formamide
CID 24975232
(2R)-2-[(1R,2R)-1-hydroxy-2-(methoxymethoxy)-2-phenylethyl]cyclopentan-1-one
CID 135042856
(2S)-2-[(2S)-2-(methoxymethoxy)-2-phenylethyl]-1-methylpiperidine
CID 11708725
3-methoxy-1,1-diphenylpropan-2-one
CID 19419205
N,N,1-trimethoxy-1-phenylmethanamine
CID 87073400

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal?
The IUPAC name of (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal (CID 101460771) is (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal.
What is the SMILES notation for (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal?
The canonical SMILES for (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal is COCO[C@H](C#CC=O)c1ccccc1.
What is the InChIKey of (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal?
The InChIKey is QIZJYCCOSXBPBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12O3/c1-14-10-15-12(8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,9,12H,10H2,1H3/t12-/m1/s1.
What are the key properties of (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal?
(4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal has a molecular weight of 204.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methoxymethoxy)-4-phenylbut-2-ynal is sourced from PubChem (CID 101460771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).