2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid

C10H14O4 — CID 10442709

IUPAC2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid
SMILESCOC(=O)C1CC2(CC(C(=O)O)C2)C1
InChIInChI=1S/C10H14O4/c1-14-9(13)7-4-10(5-7)2-6(3-10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyNNVZYAFUSDVQII-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.05
Rot. Bonds2

About 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid

2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid (PubChem CID 10442709) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid
PubChem CID10442709
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid
SMILESCOC(=O)C1CC2(CC(C(=O)O)C2)C1
InChIInChI=1S/C10H14O4/c1-14-9(13)7-4-10(5-7)2-6(3-10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyNNVZYAFUSDVQII-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid (CID 10442709) is 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid is COC(=O)C1CC2(CC(C(=O)O)C2)C1.
What is the InChIKey of 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is NNVZYAFUSDVQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-14-9(13)7-4-10(5-7)2-6(3-10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid?
2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 10442709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).