2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid

C13H20O4 — CID 174844739

IUPAC2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid
SMILESC=C(C(=O)O)C(C)(C)C(C)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H20O4/c1-7(8(2)11(14)15)9(3)13(5,6)10(4)12(16)17/h9H,4H2,1-3,5-6H3,(H,14,15)(H,16,17)
InChIKeyLIRGKGDWFKGOJW-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.71
Rot. Bonds5

About 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid

2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid (PubChem CID 174844739) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid.

Molecular Properties

Compound Name2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid
PubChem CID174844739
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid
SMILESC=C(C(=O)O)C(C)(C)C(C)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H20O4/c1-7(8(2)11(14)15)9(3)13(5,6)10(4)12(16)17/h9H,4H2,1-3,5-6H3,(H,14,15)(H,16,17)
InChIKeyLIRGKGDWFKGOJW-UHFFFAOYSA-N
XLogP2.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,4,5,5-pentamethyl-6-methylidenehept-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

Related Compounds

bis(prop-2-enoic acid);3,3,4-trimethyl-2-methylidenepentanoic acid
CID 174911104
(Z)-2,3,4-trimethylpent-2-enoic acid
CID 59976239
3,3-dichloro-2-methylidenebutanoic acid
CID 19901725
(E)-2,3,4-trimethylhex-2-enoic acid
CID 22726174
4-(3,3-dimethylbutan-2-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 104827527
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
5-bromo-2,3,4-trimethylpent-2-enoic acid
CID 173452571
(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid
CID 89306236
2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid
CID 174424376
acetic acid;3-methylbut-1-en-2-ol
CID 71446576
2-methylprop-2-enoic acid;tris(propan-2-olate);titanium(3+)
CID 175340014
2,3-dimethylbut-2-enoic acid;propan-2-ol;zirconium
CID 87234043

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid?
The IUPAC name of 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid (CID 174844739) is 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid.
What is the SMILES notation for 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid?
The canonical SMILES for 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid is C=C(C(=O)O)C(C)(C)C(C)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid?
The InChIKey is LIRGKGDWFKGOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-7(8(2)11(14)15)9(3)13(5,6)10(4)12(16)17/h9H,4H2,1-3,5-6H3,(H,14,15)(H,16,17).
What are the key properties of 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid?
2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid has a molecular weight of 240.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5-pentamethyl-6-methylidenehept-2-enedioic acid is sourced from PubChem (CID 174844739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).