2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid

C11H16O4 — CID 90731067

IUPAC2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid
SMILESC=CC(=C(C)CC)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C11H16O4/c1-5-7(3)8(6-2)11(4,9(12)13)10(14)15/h6H,2,5H2,1,3-4H3,(H,12,13)(H,14,15)
InChIKeyVKDWPAUTEVWPJO-UHFFFAOYSA-N
MW212.24 g/mol
LogP2.07
Rot. Bonds5

About 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid

2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid (PubChem CID 90731067) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid
PubChem CID90731067
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid
SMILESC=CC(=C(C)CC)C(C)(C(=O)O)C(=O)O
InChIInChI=1S/C11H16O4/c1-5-7(3)8(6-2)11(4,9(12)13)10(14)15/h6H,2,5H2,1,3-4H3,(H,12,13)(H,14,15)
InChIKeyVKDWPAUTEVWPJO-UHFFFAOYSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropane-1,3-diol;propanoic acid;bis(prop-2-enoic acid)
CID 162215044
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
2-ethoxy-2-methyl-3-oxopent-4-enoic acid
CID 174884314
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
ethene;(3E)-3-ethenyl-2,4-dimethylhexa-1,3-diene
CID 163367523
acetic acid;but-1-ene
CID 88520349
buta-1,3-diene;propanoic acid
CID 175603482
but-3-en-2-one;2,2-dimethylpropane;methane
CID 157101199
ethanol;prop-2-enoic acid
CID 159350313
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
(3Z)-4-(trifluoromethyl)hexa-3,5-dien-3-ol
CID 130281756

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid?
The IUPAC name of 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid (CID 90731067) is 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid.
What is the SMILES notation for 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid?
The canonical SMILES for 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid is C=CC(=C(C)CC)C(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid?
The InChIKey is VKDWPAUTEVWPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-7(3)8(6-2)11(4,9(12)13)10(14)15/h6H,2,5H2,1,3-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid?
2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid has a molecular weight of 212.24 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylhexa-1,3-dien-3-yl)propanedioic acid is sourced from PubChem (CID 90731067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).