4-heptylidene-2-methylpent-2-enedioic acid

C13H20O4 — CID 88683247

IUPAC4-heptylidene-2-methylpent-2-enedioic acid
SMILESCCCCCCC=C(C=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-8-11(13(16)17)9-10(2)12(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKQTPEXWNGICKCJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.00
Rot. Bonds8

About 4-heptylidene-2-methylpent-2-enedioic acid

4-heptylidene-2-methylpent-2-enedioic acid (PubChem CID 88683247) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-heptylidene-2-methylpent-2-enedioic acid.

Molecular Properties

Compound Name4-heptylidene-2-methylpent-2-enedioic acid
PubChem CID88683247
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-heptylidene-2-methylpent-2-enedioic acid
SMILESCCCCCCC=C(C=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-8-11(13(16)17)9-10(2)12(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKQTPEXWNGICKCJ-UHFFFAOYSA-N
XLogP3.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
4-[3-(dibutylamino)propylidene]-2-methylpent-2-enedioic acid
CID 57099992
2-formyldec-2-enoic acid
CID 175590598
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
2-prop-1-enylundec-2-enoic acid
CID 142785547
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289

Frequently Asked Questions

What is the IUPAC name of 4-heptylidene-2-methylpent-2-enedioic acid?
The IUPAC name of 4-heptylidene-2-methylpent-2-enedioic acid (CID 88683247) is 4-heptylidene-2-methylpent-2-enedioic acid.
What is the SMILES notation for 4-heptylidene-2-methylpent-2-enedioic acid?
The canonical SMILES for 4-heptylidene-2-methylpent-2-enedioic acid is CCCCCCC=C(C=C(C)C(=O)O)C(=O)O.
What is the InChIKey of 4-heptylidene-2-methylpent-2-enedioic acid?
The InChIKey is KQTPEXWNGICKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-6-7-8-11(13(16)17)9-10(2)12(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-heptylidene-2-methylpent-2-enedioic acid?
4-heptylidene-2-methylpent-2-enedioic acid has a molecular weight of 240.30 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylidene-2-methylpent-2-enedioic acid is sourced from PubChem (CID 88683247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).