(3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal

C13H14O2 — CID 101198634

IUPAC(3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal
SMILESCO[C@](C)(C#Cc1ccccc1)CC=O
InChIInChI=1S/C13H14O2/c1-13(15-2,10-11-14)9-8-12-6-4-3-5-7-12/h3-7,11H,10H2,1-2H3/t13-/m1/s1
InChIKeyLVUCDRASKYBVPF-CYBMUJFWSA-N
MW202.25 g/mol
LogP2.03
Rot. Bonds3

About (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal

(3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal (PubChem CID 101198634) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal.

Molecular Properties

Compound Name(3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal
PubChem CID101198634
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal
SMILESCO[C@](C)(C#Cc1ccccc1)CC=O
InChIInChI=1S/C13H14O2/c1-13(15-2,10-11-14)9-8-12-6-4-3-5-7-12/h3-7,11H,10H2,1-2H3/t13-/m1/s1
InChIKeyLVUCDRASKYBVPF-CYBMUJFWSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
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

(3R)-3-methoxy-3-methyl-5-phenylpent-4-ynal
CID 11424218
3,3-dimethoxybut-1-ynylbenzene
CID 14492597
2,4-diphenylbut-3-yn-2-ylbenzene
CID 13072781
[(E)-5-methoxy-5-methylhex-3-en-1-ynyl]benzene
CID 102281990
3-methyl-1-phenylpent-1-yn-3-amine
CID 127003696
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
ethynylbenzene;propanal
CID 157087629
2-amino-4-phenylbut-3-yn-2-ol
CID 143801475
(3-ethyl-1-phenylpent-1-yn-3-yl) methyl carbonate
CID 164887641
ethane;2-methoxy-2-methylpropane;3-phenoxypropanal
CID 143934992
bromomethyl-dimethyl-(2-methyl-4-phenylbut-3-yn-2-yl)oxysilane
CID 10380736
(2R)-1-iodo-2-(methoxymethyl)-4-phenylbut-3-yn-2-ol
CID 10710485

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal?
The IUPAC name of (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal (CID 101198634) is (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal.
What is the SMILES notation for (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal?
The canonical SMILES for (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal is CO[C@](C)(C#Cc1ccccc1)CC=O.
What is the InChIKey of (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal?
The InChIKey is LVUCDRASKYBVPF-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14O2/c1-13(15-2,10-11-14)9-8-12-6-4-3-5-7-12/h3-7,11H,10H2,1-2H3/t13-/m1/s1.
What are the key properties of (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal?
(3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal has a molecular weight of 202.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-3-methyl-5-phenylpent-4-ynal is sourced from PubChem (CID 101198634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).