1-(carboxymethyl)cyclotridecane-1-carboxylic acid

C16H28O4 — CID 18620498

IUPAC1-(carboxymethyl)cyclotridecane-1-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)CCCCCCCCCCCC1
InChIInChI=1S/C16H28O4/c17-14(18)13-16(15(19)20)11-9-7-5-3-1-2-4-6-8-10-12-16/h1-13H2,(H,17,18)(H,19,20)
InChIKeyVPLDBWWSPWBOSU-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.23
Rot. Bonds3

About 1-(carboxymethyl)cyclotridecane-1-carboxylic acid

1-(carboxymethyl)cyclotridecane-1-carboxylic acid (PubChem CID 18620498) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-(carboxymethyl)cyclotridecane-1-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)cyclotridecane-1-carboxylic acid
PubChem CID18620498
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1-(carboxymethyl)cyclotridecane-1-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)CCCCCCCCCCCC1
InChIInChI=1S/C16H28O4/c17-14(18)13-16(15(19)20)11-9-7-5-3-1-2-4-6-8-10-12-16/h1-13H2,(H,17,18)(H,19,20)
InChIKeyVPLDBWWSPWBOSU-UHFFFAOYSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)cyclotridecane-1-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)cyclotridecane-1-carboxylic acid (CID 18620498) is 1-(carboxymethyl)cyclotridecane-1-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)cyclotridecane-1-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)cyclotridecane-1-carboxylic acid is O=C(O)CC1(C(=O)O)CCCCCCCCCCCC1.
What is the InChIKey of 1-(carboxymethyl)cyclotridecane-1-carboxylic acid?
The InChIKey is VPLDBWWSPWBOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c17-14(18)13-16(15(19)20)11-9-7-5-3-1-2-4-6-8-10-12-16/h1-13H2,(H,17,18)(H,19,20).
What are the key properties of 1-(carboxymethyl)cyclotridecane-1-carboxylic acid?
1-(carboxymethyl)cyclotridecane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)cyclotridecane-1-carboxylic acid is sourced from PubChem (CID 18620498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).