(Z)-2-dodecyl-3-methylbut-2-enedioic acid

C17H30O4 — CID 10402440

IUPAC(Z)-2-dodecyl-3-methylbut-2-enedioic acid
SMILESCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h3-13H2,1-2H3,(H,18,19)(H,20,21)/b15-14-
InChIKeyMYNSYTXSSRGRRO-PFONDFGASA-N
MW298.42 g/mol
LogP4.78
Rot. Bonds13

About (Z)-2-dodecyl-3-methylbut-2-enedioic acid

(Z)-2-dodecyl-3-methylbut-2-enedioic acid (PubChem CID 10402440) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (Z)-2-dodecyl-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-dodecyl-3-methylbut-2-enedioic acid
PubChem CID10402440
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(Z)-2-dodecyl-3-methylbut-2-enedioic acid
SMILESCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h3-13H2,1-2H3,(H,18,19)(H,20,21)/b15-14-
InChIKeyMYNSYTXSSRGRRO-PFONDFGASA-N
XLogP4.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.78
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'}

Analyze (Z)-2-dodecyl-3-methylbut-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-dodecyl-3-methylbut-2-enedioic acid?
The IUPAC name of (Z)-2-dodecyl-3-methylbut-2-enedioic acid (CID 10402440) is (Z)-2-dodecyl-3-methylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-dodecyl-3-methylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-dodecyl-3-methylbut-2-enedioic acid is CCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O.
What is the InChIKey of (Z)-2-dodecyl-3-methylbut-2-enedioic acid?
The InChIKey is MYNSYTXSSRGRRO-PFONDFGASA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h3-13H2,1-2H3,(H,18,19)(H,20,21)/b15-14-.
What are the key properties of (Z)-2-dodecyl-3-methylbut-2-enedioic acid?
(Z)-2-dodecyl-3-methylbut-2-enedioic acid has a molecular weight of 298.42 g/mol, XLogP of 4.78, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-dodecyl-3-methylbut-2-enedioic acid is sourced from PubChem (CID 10402440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).