(2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid

C14H24O4 — CID 58128334

IUPAC(2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid
SMILESC=CCC(C)COC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-6-7-10(2)9-18-12(15)8-11(13(16)17)14(3,4)5/h6,10-11H,1,7-9H2,2-5H3,(H,16,17)
InChIKeyKKIRITLGHIUNSV-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.88
Rot. Bonds7

About (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid

(2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid (PubChem CID 58128334) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid
PubChem CID58128334
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid
SMILESC=CCC(C)COC(=O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-6-7-10(2)9-18-12(15)8-11(13(16)17)14(3,4)5/h6,10-11H,1,7-9H2,2-5H3,(H,16,17)
InChIKeyKKIRITLGHIUNSV-UHFFFAOYSA-N
XLogP2.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetraallylsuccinic acid
CID 15932745
4-Cyclohexene-1,2-dicarboxylic acid, ester with 2,2-dimethyl-1,3-propanediol
CID 107083
1-(3-(3-Carboxy-1-oxopropoxy)-2,2-dimethylpropyl) 4-cyclohexene-1,2-dicarboxylate
CID 165342306
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
Ethyl 3-tert-butylhex-5-enoate
CID 13618228
3-Ethoxycarbonylhex-5-enoic acid
CID 56850443
Succinic acid, isohexyl pent-4-enyl ester
CID 91694457
2-Methyl-2-prop-2-enylbutanedioic acid
CID 13886846
6-Propan-2-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 15247357
6-Ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 15278648
2-((Tert-butoxycarbonyl)methyl)pent-4-enoic acid
CID 18516483
2-Ethenyl-3-ethylbutanedioic acid
CID 53783912

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid (CID 58128334) is (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid is C=CCC(C)COC(=O)CC(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid?
The InChIKey is KKIRITLGHIUNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-10(2)9-18-12(15)8-11(13(16)17)14(3,4)5/h6,10-11H,1,7-9H2,2-5H3,(H,16,17).
What are the key properties of (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid?
(2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid has a molecular weight of 256.34 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[2-(2-methylpent-4-enoxy)-2-oxoethyl]butanoic acid is sourced from PubChem (CID 58128334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).