2-[1-(carboxymethyl)cycloheptyl]acetic acid

C11H18O4 — CID 3537895

IUPAC2-[1-(carboxymethyl)cycloheptyl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)CCCCCC1
InChIInChI=1S/C11H18O4/c12-9(13)7-11(8-10(14)15)5-3-1-2-4-6-11/h1-8H2,(H,12,13)(H,14,15)
InChIKeyXFLACBVNBXGJKW-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.28
Rot. Bonds4

About 2-[1-(carboxymethyl)cycloheptyl]acetic acid

2-[1-(carboxymethyl)cycloheptyl]acetic acid (PubChem CID 3537895) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)cycloheptyl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)cycloheptyl]acetic acid
PubChem CID3537895
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-[1-(carboxymethyl)cycloheptyl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)CCCCCC1
InChIInChI=1S/C11H18O4/c12-9(13)7-11(8-10(14)15)5-3-1-2-4-6-11/h1-8H2,(H,12,13)(H,14,15)
InChIKeyXFLACBVNBXGJKW-UHFFFAOYSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)cycloheptyl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)cycloheptyl]acetic acid (CID 3537895) is 2-[1-(carboxymethyl)cycloheptyl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)cycloheptyl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)cycloheptyl]acetic acid is O=C(O)CC1(CC(=O)O)CCCCCC1.
What is the InChIKey of 2-[1-(carboxymethyl)cycloheptyl]acetic acid?
The InChIKey is XFLACBVNBXGJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c12-9(13)7-11(8-10(14)15)5-3-1-2-4-6-11/h1-8H2,(H,12,13)(H,14,15).
What are the key properties of 2-[1-(carboxymethyl)cycloheptyl]acetic acid?
2-[1-(carboxymethyl)cycloheptyl]acetic acid has a molecular weight of 214.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)cycloheptyl]acetic acid is sourced from PubChem (CID 3537895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).