2-hexyl-3-methylidenebutanedioic acid

C11H18O4 — CID 11447214

IUPAC2-hexyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCC)C(=O)O
InChIInChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyHKMDCNSGDQBQLI-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.30
Rot. Bonds8

About 2-hexyl-3-methylidenebutanedioic acid

2-hexyl-3-methylidenebutanedioic acid (PubChem CID 11447214) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-hexyl-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-hexyl-3-methylidenebutanedioic acid
PubChem CID11447214
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-hexyl-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCCCC)C(=O)O
InChIInChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyHKMDCNSGDQBQLI-UHFFFAOYSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.30
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methylidenebutanedioic acid?
The IUPAC name of 2-hexyl-3-methylidenebutanedioic acid (CID 11447214) is 2-hexyl-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-hexyl-3-methylidenebutanedioic acid?
The canonical SMILES for 2-hexyl-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCCCCC)C(=O)O.
What is the InChIKey of 2-hexyl-3-methylidenebutanedioic acid?
The InChIKey is HKMDCNSGDQBQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-hexyl-3-methylidenebutanedioic acid?
2-hexyl-3-methylidenebutanedioic acid has a molecular weight of 214.26 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methylidenebutanedioic acid is sourced from PubChem (CID 11447214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).