1-(oxan-4-yl)cyclopropane-1-carboxylic acid

C9H14O3 — CID 68653586

IUPAC1-(oxan-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOCC2)CC1
InChIInChI=1S/C9H14O3/c10-8(11)9(3-4-9)7-1-5-12-6-2-7/h7H,1-6H2,(H,10,11)
InChIKeySRYVPEYICKYUPP-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About 1-(oxan-4-yl)cyclopropane-1-carboxylic acid

1-(oxan-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 68653586) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(oxan-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-yl)cyclopropane-1-carboxylic acid
PubChem CID68653586
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(oxan-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C2CCOCC2)CC1
InChIInChI=1S/C9H14O3/c10-8(11)9(3-4-9)7-1-5-12-6-2-7/h7H,1-6H2,(H,10,11)
InChIKeySRYVPEYICKYUPP-UHFFFAOYSA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(oxan-4-yl)cyclopropane-1-carboxylic acid (CID 68653586) is 1-(oxan-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(oxan-4-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(C2CCOCC2)CC1.
What is the InChIKey of 1-(oxan-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is SRYVPEYICKYUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-8(11)9(3-4-9)7-1-5-12-6-2-7/h7H,1-6H2,(H,10,11).
What are the key properties of 1-(oxan-4-yl)cyclopropane-1-carboxylic acid?
1-(oxan-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68653586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).