1-phenylspiro[2.4]heptane-2-carboxylic acid

C14H16O2 — CID 83486210

IUPAC1-phenylspiro[2.4]heptane-2-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)C12CCCC2
InChIInChI=1S/C14H16O2/c15-13(16)12-11(10-6-2-1-3-7-10)14(12)8-4-5-9-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)
InChIKeyLMMYUSOUWSMIJK-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.05
Rot. Bonds2

About 1-phenylspiro[2.4]heptane-2-carboxylic acid

1-phenylspiro[2.4]heptane-2-carboxylic acid (PubChem CID 83486210) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-phenylspiro[2.4]heptane-2-carboxylic acid.

Molecular Properties

Compound Name1-phenylspiro[2.4]heptane-2-carboxylic acid
PubChem CID83486210
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-phenylspiro[2.4]heptane-2-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)C12CCCC2
InChIInChI=1S/C14H16O2/c15-13(16)12-11(10-6-2-1-3-7-10)14(12)8-4-5-9-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)
InChIKeyLMMYUSOUWSMIJK-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-phenylspiro[2.4]heptane-2-carboxylic acid?
The IUPAC name of 1-phenylspiro[2.4]heptane-2-carboxylic acid (CID 83486210) is 1-phenylspiro[2.4]heptane-2-carboxylic acid.
What is the SMILES notation for 1-phenylspiro[2.4]heptane-2-carboxylic acid?
The canonical SMILES for 1-phenylspiro[2.4]heptane-2-carboxylic acid is O=C(O)C1C(c2ccccc2)C12CCCC2.
What is the InChIKey of 1-phenylspiro[2.4]heptane-2-carboxylic acid?
The InChIKey is LMMYUSOUWSMIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c15-13(16)12-11(10-6-2-1-3-7-10)14(12)8-4-5-9-14/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16).
What are the key properties of 1-phenylspiro[2.4]heptane-2-carboxylic acid?
1-phenylspiro[2.4]heptane-2-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylspiro[2.4]heptane-2-carboxylic acid is sourced from PubChem (CID 83486210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).