4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid

C14H22O4 — CID 102276758

IUPAC4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)C1CC(C)(C)C1CCC(=O)O
InChIInChI=1S/C14H22O4/c1-9(4-6-12(15)16)10-8-14(2,3)11(10)5-7-13(17)18/h10-11H,1,4-8H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyIYTMEDMFNUDFPT-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.93
Rot. Bonds7

About 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid

4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid (PubChem CID 102276758) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid.

Molecular Properties

Compound Name4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid
PubChem CID102276758
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)C1CC(C)(C)C1CCC(=O)O
InChIInChI=1S/C14H22O4/c1-9(4-6-12(15)16)10-8-14(2,3)11(10)5-7-13(17)18/h10-11H,1,4-8H2,2-3H3,(H,15,16)(H,17,18)
InChIKeyIYTMEDMFNUDFPT-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid
CID 162982466
(2E)-6-[(1R,2R)-3,3-dimethyl-2-(3-methylbut-3-enyl)cyclobutyl]-N-prop-2-enylhepta-2,6-dienamide
CID 77014335
3-[(1S,3S)-3-amino-2,2-dimethylcyclobutyl]propanoic acid
CID 124656122
3-[(1R,3R)-3-amino-2,2-dimethylcyclobutyl]propanoic acid
CID 124656123
3-(3-amino-2,2-dimethylcyclobutyl)propanoic acid
CID 73094410
2-[(Z)-6-[(1R,4S)-4-(5,5-dimethoxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane
CID 102465219
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202
3-(4,4-dimethylcyclohexyl)propanoic acid
CID 161463484
3-(2,2-dichlorocyclopropyl)propanoic acid
CID 122163708
4-hydroxypent-4-enoic acid
CID 19591824
butanedioic acid;ethene
CID 87532899
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid?
The IUPAC name of 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid (CID 102276758) is 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid.
What is the SMILES notation for 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid?
The canonical SMILES for 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid is C=C(CCC(=O)O)C1CC(C)(C)C1CCC(=O)O.
What is the InChIKey of 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid?
The InChIKey is IYTMEDMFNUDFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(4-6-12(15)16)10-8-14(2,3)11(10)5-7-13(17)18/h10-11H,1,4-8H2,2-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid?
4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-carboxyethyl)-3,3-dimethylcyclobutyl]pent-4-enoic acid is sourced from PubChem (CID 102276758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).