(2S)-2-methyl-2-phenylpent-4-enal

C12H14O — CID 10866831

IUPAC(2S)-2-methyl-2-phenylpent-4-enal
SMILESC=CC[C@](C)(C=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-9-12(2,10-13)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/t12-/m1/s1
InChIKeyOORUKFHUHFCMAP-GFCCVEGCSA-N
MW174.24 g/mol
LogP2.72
Rot. Bonds4

About (2S)-2-methyl-2-phenylpent-4-enal

(2S)-2-methyl-2-phenylpent-4-enal (PubChem CID 10866831) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S)-2-methyl-2-phenylpent-4-enal.

Molecular Properties

Compound Name(2S)-2-methyl-2-phenylpent-4-enal
PubChem CID10866831
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(2S)-2-methyl-2-phenylpent-4-enal
SMILESC=CC[C@](C)(C=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-9-12(2,10-13)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/t12-/m1/s1
InChIKeyOORUKFHUHFCMAP-GFCCVEGCSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-2-naphthalen-2-ylpent-4-enal
CID 177440072
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2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
4-hydroxy-2-methyl-2-phenylbutanal
CID 88582805
[(2R)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966368
[(2S)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966369
1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene
CID 138969388
2-methyl-2-phenylicosanal
CID 174730762
(2R)-2-phenyl-2-prop-2-enoxypent-4-enal
CID 101079976
acetic acid;2-methyl-2,3-diphenylpropanal
CID 174946322
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-phenylpent-4-enal?
The IUPAC name of (2S)-2-methyl-2-phenylpent-4-enal (CID 10866831) is (2S)-2-methyl-2-phenylpent-4-enal.
What is the SMILES notation for (2S)-2-methyl-2-phenylpent-4-enal?
The canonical SMILES for (2S)-2-methyl-2-phenylpent-4-enal is C=CC[C@](C)(C=O)c1ccccc1.
What is the InChIKey of (2S)-2-methyl-2-phenylpent-4-enal?
The InChIKey is OORUKFHUHFCMAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14O/c1-3-9-12(2,10-13)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3/t12-/m1/s1.
What are the key properties of (2S)-2-methyl-2-phenylpent-4-enal?
(2S)-2-methyl-2-phenylpent-4-enal has a molecular weight of 174.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-phenylpent-4-enal is sourced from PubChem (CID 10866831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).