2-benzylbutanedioic acid;ethanol

C13H18O5 — CID 174894815

IUPAC2-benzylbutanedioic acid;ethanol
SMILESCCO.O=C(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4.C2H6O/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8;1-2-3/h1-5,9H,6-7H2,(H,12,13)(H,14,15);3H,2H2,1H3
InChIKeyWAJRIYVISVIWRX-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.40
Rot. Bonds5

About 2-benzylbutanedioic acid;ethanol

2-benzylbutanedioic acid;ethanol (PubChem CID 174894815) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-benzylbutanedioic acid;ethanol.

Molecular Properties

Compound Name2-benzylbutanedioic acid;ethanol
PubChem CID174894815
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-benzylbutanedioic acid;ethanol
SMILESCCO.O=C(O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12O4.C2H6O/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8;1-2-3/h1-5,9H,6-7H2,(H,12,13)(H,14,15);3H,2H2,1H3
InChIKeyWAJRIYVISVIWRX-UHFFFAOYSA-N
XLogP1.40
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
CID 139971976
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
3-benzylpentanoic acid
CID 57185920
2-benzyl-4-methylpentanoic acid
CID 15416243
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106

Frequently Asked Questions

What is the IUPAC name of 2-benzylbutanedioic acid;ethanol?
The IUPAC name of 2-benzylbutanedioic acid;ethanol (CID 174894815) is 2-benzylbutanedioic acid;ethanol.
What is the SMILES notation for 2-benzylbutanedioic acid;ethanol?
The canonical SMILES for 2-benzylbutanedioic acid;ethanol is CCO.O=C(O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzylbutanedioic acid;ethanol?
The InChIKey is WAJRIYVISVIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.C2H6O/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8;1-2-3/h1-5,9H,6-7H2,(H,12,13)(H,14,15);3H,2H2,1H3.
What are the key properties of 2-benzylbutanedioic acid;ethanol?
2-benzylbutanedioic acid;ethanol has a molecular weight of 254.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbutanedioic acid;ethanol is sourced from PubChem (CID 174894815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).