2-methylidenebutanedioic acid;styrene

C13H14O4 — CID 22647756

IUPAC2-methylidenebutanedioic acid;styrene
SMILESC=C(CC(=O)O)C(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C5H6O4/c1-2-8-6-4-3-5-7-8;1-3(5(8)9)2-4(6)7/h2-7H,1H2;1-2H2,(H,6,7)(H,8,9)
InChIKeyUVZGCXQLJTYAOM-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.43
Rot. Bonds4

About 2-methylidenebutanedioic acid;styrene

2-methylidenebutanedioic acid;styrene (PubChem CID 22647756) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;styrene.

Molecular Properties

Compound Name2-methylidenebutanedioic acid;styrene
PubChem CID22647756
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2-methylidenebutanedioic acid;styrene
SMILESC=C(CC(=O)O)C(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C5H6O4/c1-2-8-6-4-3-5-7-8;1-3(5(8)9)2-4(6)7/h2-7H,1H2;1-2H2,(H,6,7)(H,8,9)
InChIKeyUVZGCXQLJTYAOM-UHFFFAOYSA-N
XLogP2.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.43
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

2-hydroxyprop-2-enoic acid;styrene
CID 67611169
2-chloroprop-2-enoic acid;styrene
CID 87853841
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
CID 89370738
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoic acid;styrene
CID 158748751
prop-2-enoic acid;styrene
CID 160851252
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
methane;2-methylidenebutanedioic acid
CID 158038738
2-methylidenebutanedioic acid;zirconium
CID 158245785
buta-1,3-diene;but-3-enoic acid;styrene
CID 174962905
dimethyl 2-methylidenebutanedioate;styrene
CID 22357357
CID 173404758
CID 173404758

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid;styrene?
The IUPAC name of 2-methylidenebutanedioic acid;styrene (CID 22647756) is 2-methylidenebutanedioic acid;styrene.
What is the SMILES notation for 2-methylidenebutanedioic acid;styrene?
The canonical SMILES for 2-methylidenebutanedioic acid;styrene is C=C(CC(=O)O)C(=O)O.C=Cc1ccccc1.
What is the InChIKey of 2-methylidenebutanedioic acid;styrene?
The InChIKey is UVZGCXQLJTYAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C5H6O4/c1-2-8-6-4-3-5-7-8;1-3(5(8)9)2-4(6)7/h2-7H,1H2;1-2H2,(H,6,7)(H,8,9).
What are the key properties of 2-methylidenebutanedioic acid;styrene?
2-methylidenebutanedioic acid;styrene has a molecular weight of 234.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid;styrene is sourced from PubChem (CID 22647756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).