1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid

C13H14O3 — CID 169453995

IUPAC1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(C=CCO)c2)CC1
InChIInChI=1S/C13H14O3/c14-8-2-4-10-3-1-5-11(9-10)13(6-7-13)12(15)16/h1-5,9,14H,6-8H2,(H,15,16)
InChIKeyBTGTVBBKTFPJEE-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.81
Rot. Bonds4

About 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid

1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 169453995) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID169453995
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(C=CCO)c2)CC1
InChIInChI=1S/C13H14O3/c14-8-2-4-10-3-1-5-11(9-10)13(6-7-13)12(15)16/h1-5,9,14H,6-8H2,(H,15,16)
InChIKeyBTGTVBBKTFPJEE-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid (CID 169453995) is 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cccc(C=CCO)c2)CC1.
What is the InChIKey of 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BTGTVBBKTFPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-8-2-4-10-3-1-5-11(9-10)13(6-7-13)12(15)16/h1-5,9,14H,6-8H2,(H,15,16).
What are the key properties of 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 169453995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).