2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

C11H16O4 — CID 152769176

IUPAC2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCOC(=O)/C=C\C1CC1C(=O)O
InChIInChI=1S/C11H16O4/c1-2-3-6-15-10(12)5-4-8-7-9(8)11(13)14/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)/b5-4-
InChIKeyVQZHLBMWSQQPDP-PLNGDYQASA-N
MW212.24 g/mol
LogP1.61
Rot. Bonds6

About 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 152769176) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID152769176
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCCCCOC(=O)/C=C\C1CC1C(=O)O
InChIInChI=1S/C11H16O4/c1-2-3-6-15-10(12)5-4-8-7-9(8)11(13)14/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)/b5-4-
InChIKeyVQZHLBMWSQQPDP-PLNGDYQASA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 24799148
2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 73197366
(2E,6E,10E)-12-acetyloxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid
CID 154812459
6-(6-Acetyloxy-4-methylhex-4-enylidene)-2-(4-methylpent-3-enyl)hept-2-enedioic acid
CID 163017660
17-Acetoxyisogutiesolbriolide
CID 163184439
17-Acetoxygutiesolbriolide
CID 163184440
Oleaxillaric acid
CID 163184469
Cyclopropanecarboxylic acid, 3-[2-(methoxycarbonyl)-1-propenyl)-2,2-dimethyl-
CID 5369966
(E,6E)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid
CID 15520989
(E,6Z)-2-(4-methylpent-3-enyl)-6-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-2-enedioic acid
CID 15520990
2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 13390084
(1R,cis)2,2-dimethyl-3-[(Z)3-oxo-3-(2,2,2-trifluoroethoxy)-1-propenyl]-cyclopropane-carboxylic acid
CID 13390085

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 152769176) is 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is CCCCOC(=O)/C=C\C1CC1C(=O)O.
What is the InChIKey of 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is VQZHLBMWSQQPDP-PLNGDYQASA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-6-15-10(12)5-4-8-7-9(8)11(13)14/h4-5,8-9H,2-3,6-7H2,1H3,(H,13,14)/b5-4-.
What are the key properties of 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-butoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 152769176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).