1-methoxycycloheptane-1-carboxylic acid

C9H16O3 — CID 15426010

IUPAC1-methoxycycloheptane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCCCCC1
InChIInChI=1S/C9H16O3/c1-12-9(8(10)11)6-4-2-3-5-7-9/h2-7H2,1H3,(H,10,11)
InChIKeyYYFSALMAZAZGDA-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.81
Rot. Bonds2

About 1-methoxycycloheptane-1-carboxylic acid

1-methoxycycloheptane-1-carboxylic acid (PubChem CID 15426010) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-methoxycycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxycycloheptane-1-carboxylic acid
PubChem CID15426010
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-methoxycycloheptane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCCCCC1
InChIInChI=1S/C9H16O3/c1-12-9(8(10)11)6-4-2-3-5-7-9/h2-7H2,1H3,(H,10,11)
InChIKeyYYFSALMAZAZGDA-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycycloheptane-1-carboxylic acid?
The IUPAC name of 1-methoxycycloheptane-1-carboxylic acid (CID 15426010) is 1-methoxycycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-methoxycycloheptane-1-carboxylic acid?
The canonical SMILES for 1-methoxycycloheptane-1-carboxylic acid is COC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-methoxycycloheptane-1-carboxylic acid?
The InChIKey is YYFSALMAZAZGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-12-9(8(10)11)6-4-2-3-5-7-9/h2-7H2,1H3,(H,10,11).
What are the key properties of 1-methoxycycloheptane-1-carboxylic acid?
1-methoxycycloheptane-1-carboxylic acid has a molecular weight of 172.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycycloheptane-1-carboxylic acid is sourced from PubChem (CID 15426010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).