2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid

C19H34O5 — CID 57271149

IUPAC2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCCCOC(C=CC1CC1C(=O)O)(OCCCC)OCCCC
InChIInChI=1S/C19H34O5/c1-4-7-12-22-19(23-13-8-5-2,24-14-9-6-3)11-10-16-15-17(16)18(20)21/h10-11,16-17H,4-9,12-15H2,1-3H3,(H,20,21)
InChIKeyCMHIHVGKOGDHGH-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.37
Rot. Bonds15

About 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid

2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 57271149) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID57271149
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCCCOC(C=CC1CC1C(=O)O)(OCCCC)OCCCC
InChIInChI=1S/C19H34O5/c1-4-7-12-22-19(23-13-8-5-2,24-14-9-6-3)11-10-16-15-17(16)18(20)21/h10-11,16-17H,4-9,12-15H2,1-3H3,(H,20,21)
InChIKeyCMHIHVGKOGDHGH-UHFFFAOYSA-N
XLogP4.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E,3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate
CID 11324054
2-(3-Butoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54406379
(Z)-8-(2,5-dimethoxy-2H-furan-5-yl)-4-methyloct-5-enoic acid
CID 68117539
2,2-Dimethyl-3-[3,3,3-tris(3-oxobutoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70515106
2-(3-Ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70577811
[(E)-hex-2-enyl] pentanoate;pentanoic acid
CID 87304170
[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate;3-methylbutanoic acid
CID 89428786
[(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate
CID 91427283
2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 152769176
butanoic acid;[(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate
CID 175197592
[(2E)-3,7-dimethylocta-2,6-dienyl] butanoate;2-methylbutanoic acid
CID 175197593
[(2E)-3,7-dimethylocta-2,6-dienyl] propanoate;(4E)-2,5,9-trimethyldeca-4,8-dienoic acid
CID 175775542

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid (CID 57271149) is 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid is CCCCOC(C=CC1CC1C(=O)O)(OCCCC)OCCCC.
What is the InChIKey of 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is CMHIHVGKOGDHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-4-7-12-22-19(23-13-8-5-2,24-14-9-6-3)11-10-16-15-17(16)18(20)21/h10-11,16-17H,4-9,12-15H2,1-3H3,(H,20,21).
What are the key properties of 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid?
2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 342.48 g/mol, XLogP of 4.37, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-tributoxyprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57271149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).