2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid

C14H22O4 — CID 87754974

IUPAC2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid
SMILESC=C(C)CC(CC=C(CC)CC)(C(=O)O)C(=O)O
InChIInChI=1S/C14H22O4/c1-5-11(6-2)7-8-14(12(15)16,13(17)18)9-10(3)4/h7H,3,5-6,8-9H2,1-2,4H3,(H,15,16)(H,17,18)
InChIKeyMPMDSLYMGUECBC-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.24
Rot. Bonds8

About 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid

2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid (PubChem CID 87754974) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid.

Molecular Properties

Compound Name2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid
PubChem CID87754974
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid
SMILESC=C(C)CC(CC=C(CC)CC)(C(=O)O)C(=O)O
InChIInChI=1S/C14H22O4/c1-5-11(6-2)7-8-14(12(15)16,13(17)18)9-10(3)4/h7H,3,5-6,8-9H2,1-2,4H3,(H,15,16)(H,17,18)
InChIKeyMPMDSLYMGUECBC-UHFFFAOYSA-N
XLogP3.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
2,4-dimethyl-2-prop-1-en-2-ylpent-4-enoic acid;ethane
CID 177367587
(2R)-2-isocyano-4-methyl-2-(2-oxopropyl)pent-4-enoic acid
CID 58130699
(2R)-2-amino-2-carbamoyl-4-methylpent-4-enoic acid
CID 62705599
3-oxo-2,2-dipropylpentanoic acid
CID 175535849
(4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid
CID 87843365
CID 162397637
CID 162397637
(4E)-6-ethyl-4,6,8-trimethylnona-4,8-dien-3-one
CID 20501703
3,3,5-trimethylhex-5-en-2-one
CID 22159646
ethyl 2-ethyl-4-methyl-2-prop-2-enylpent-4-enoate
CID 91533007
2-(2-methoxyethyl)-3-methylidene-2-(2-oxobutyl)butanedioic acid
CID 22289074

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid?
The IUPAC name of 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid (CID 87754974) is 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid.
What is the SMILES notation for 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid?
The canonical SMILES for 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid is C=C(C)CC(CC=C(CC)CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid?
The InChIKey is MPMDSLYMGUECBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-11(6-2)7-8-14(12(15)16,13(17)18)9-10(3)4/h7H,3,5-6,8-9H2,1-2,4H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid?
2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid has a molecular weight of 254.33 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid is sourced from PubChem (CID 87754974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).