(2S)-2-benzyl-5-methylhex-4-enal

C14H18O — CID 11424225

IUPAC(2S)-2-benzyl-5-methylhex-4-enal
SMILESCC(C)=CC[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C14H18O/c1-12(2)8-9-14(11-15)10-13-6-4-3-5-7-13/h3-8,11,14H,9-10H2,1-2H3/t14-/m0/s1
InChIKeyUCEGBSLTTSDUTB-AWEZNQCLSA-N
MW202.30 g/mol
LogP3.40
Rot. Bonds5

About (2S)-2-benzyl-5-methylhex-4-enal

(2S)-2-benzyl-5-methylhex-4-enal (PubChem CID 11424225) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (2S)-2-benzyl-5-methylhex-4-enal.

Molecular Properties

Compound Name(2S)-2-benzyl-5-methylhex-4-enal
PubChem CID11424225
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(2S)-2-benzyl-5-methylhex-4-enal
SMILESCC(C)=CC[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C14H18O/c1-12(2)8-9-14(11-15)10-13-6-4-3-5-7-13/h3-8,11,14H,9-10H2,1-2H3/t14-/m0/s1
InChIKeyUCEGBSLTTSDUTB-AWEZNQCLSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.40
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

(2S)-2-benzyl-4-phenylbutanal
CID 58416977
2-benzyl-3-(4-propan-2-ylphenyl)propanal
CID 170555574
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
bis(5-benzyl-6-phenylhex-3-en-2-one);palladium(2+)
CID 175418386
2-benzyl-4-(2-methyl-1,3-dioxolan-2-yl)butanal
CID 10243738
formic acid;2-methylpropylbenzene
CID 162001374
2-bromo-3-phenylpropanal;ethane
CID 90858202
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387
2-benzyl-N,5-dimethyl-N-(3-methylbut-2-enoxy)hex-4-enamide
CID 11023482
2-benzyl-4-oxodecanal
CID 166527306
ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-5-methylhex-4-enal?
The IUPAC name of (2S)-2-benzyl-5-methylhex-4-enal (CID 11424225) is (2S)-2-benzyl-5-methylhex-4-enal.
What is the SMILES notation for (2S)-2-benzyl-5-methylhex-4-enal?
The canonical SMILES for (2S)-2-benzyl-5-methylhex-4-enal is CC(C)=CC[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-5-methylhex-4-enal?
The InChIKey is UCEGBSLTTSDUTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O/c1-12(2)8-9-14(11-15)10-13-6-4-3-5-7-13/h3-8,11,14H,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-benzyl-5-methylhex-4-enal?
(2S)-2-benzyl-5-methylhex-4-enal has a molecular weight of 202.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-5-methylhex-4-enal is sourced from PubChem (CID 11424225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).