2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid

C17H22O4 — CID 77464052

IUPAC2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid
SMILESCC(C)CC(C=CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C17H22O4/c1-12(2)10-14(16(18)19)8-9-15(17(20)21)11-13-6-4-3-5-7-13/h3-9,12,14-15H,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNCWDWMYMLHCRNB-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.23
Rot. Bonds8

About 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid

2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid (PubChem CID 77464052) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid.

Molecular Properties

Compound Name2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid
PubChem CID77464052
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid
SMILESCC(C)CC(C=CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C17H22O4/c1-12(2)10-14(16(18)19)8-9-15(17(20)21)11-13-6-4-3-5-7-13/h3-9,12,14-15H,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNCWDWMYMLHCRNB-UHFFFAOYSA-N
XLogP3.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-benzylpent-3-enoic acid
CID 67132273
2-benzyl-4-methylpentanoic acid
CID 15416243
2-hydroxy-4-methylpentanoic acid;2-hydroxy-3-phenylpropanoic acid
CID 69118596
2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid
CID 142163724
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
formic acid;2-methylpropylbenzene
CID 162001374
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
2-deuterio-2-methyl-3-phenylpropanoic acid
CID 164888820
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid?
The IUPAC name of 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid (CID 77464052) is 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid.
What is the SMILES notation for 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid?
The canonical SMILES for 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid is CC(C)CC(C=CC(Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid?
The InChIKey is NCWDWMYMLHCRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-12(2)10-14(16(18)19)8-9-15(17(20)21)11-13-6-4-3-5-7-13/h3-9,12,14-15H,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid?
2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid has a molecular weight of 290.36 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(2-methylpropyl)hex-3-enedioic acid is sourced from PubChem (CID 77464052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).