1-hexoxycarbonylcyclopropane-1-carboxylic acid

C11H18O4 — CID 90449499

IUPAC1-hexoxycarbonylcyclopropane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C11H18O4/c1-2-3-4-5-8-15-10(14)11(6-7-11)9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyZWXWHLJFTCZXJD-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.97
Rot. Bonds7

About 1-hexoxycarbonylcyclopropane-1-carboxylic acid

1-hexoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 90449499) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-hexoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-hexoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID90449499
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name1-hexoxycarbonylcyclopropane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C11H18O4/c1-2-3-4-5-8-15-10(14)11(6-7-11)9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyZWXWHLJFTCZXJD-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
1-propoxycarbonylcyclobutane-1-carboxylic acid
CID 90449505
dinonyl cyclohex-3-ene-1,1-dicarboxylate
CID 141184940
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894

Frequently Asked Questions

What is the IUPAC name of 1-hexoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-hexoxycarbonylcyclopropane-1-carboxylic acid (CID 90449499) is 1-hexoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-hexoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-hexoxycarbonylcyclopropane-1-carboxylic acid is CCCCCCOC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-hexoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is ZWXWHLJFTCZXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-3-4-5-8-15-10(14)11(6-7-11)9(12)13/h2-8H2,1H3,(H,12,13).
What are the key properties of 1-hexoxycarbonylcyclopropane-1-carboxylic acid?
1-hexoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90449499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).