(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid

C15H18O4 — CID 94770615

IUPAC(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
SMILESCC(C)c1ccc(/C=C(\CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-10(2)12-5-3-11(4-6-12)9-13(15(18)19)7-8-14(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)/b13-9+
InChIKeyOIGTVNYIKFZCJW-UKTHLTGXSA-N
MW262.31 g/mol
LogP3.14
Rot. Bonds6

About (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid

(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid (PubChem CID 94770615) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid.

Molecular Properties

Compound Name(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
PubChem CID94770615
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
SMILESCC(C)c1ccc(/C=C(\CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-10(2)12-5-3-11(4-6-12)9-13(15(18)19)7-8-14(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)/b13-9+
InChIKeyOIGTVNYIKFZCJW-UKTHLTGXSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-chlorophenyl)methylidene]pentanedioic acid
CID 82159773
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid
CID 54232434
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
2-[(4-propan-2-ylphenyl)methylidene]butanal
CID 79014775
4-(4-propan-2-ylphenyl)sulfinylbutanoic acid
CID 61302941
2-oxo-5-(4-propan-2-ylphenyl)pentanoic acid
CID 171318112
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
(2E)-2-[(3-bromophenyl)methylidene]pentanedioic acid
CID 82160259
5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
CID 61302550

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid?
The IUPAC name of (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid (CID 94770615) is (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid.
What is the SMILES notation for (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid?
The canonical SMILES for (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid is CC(C)c1ccc(/C=C(\CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid?
The InChIKey is OIGTVNYIKFZCJW-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(2)12-5-3-11(4-6-12)9-13(15(18)19)7-8-14(16)17/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)/b13-9+.
What are the key properties of (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid?
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid has a molecular weight of 262.31 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid is sourced from PubChem (CID 94770615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).