1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid

C14H26O3 — CID 114497612

IUPAC1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid
SMILESCCC(O)(CC)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H26O3/c1-3-14(17,4-2)11-13(12(15)16)9-7-5-6-8-10-13/h17H,3-11H2,1-2H3,(H,15,16)
InChIKeySPFUIGIFEMRCDM-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.35
Rot. Bonds5

About 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid

1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid (PubChem CID 114497612) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid
PubChem CID114497612
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid
SMILESCCC(O)(CC)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C14H26O3/c1-3-14(17,4-2)11-13(12(15)16)9-7-5-6-8-10-13/h17H,3-11H2,1-2H3,(H,15,16)
InChIKeySPFUIGIFEMRCDM-UHFFFAOYSA-N
XLogP3.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid (CID 114497612) is 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid is CCC(O)(CC)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid?
The InChIKey is SPFUIGIFEMRCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-14(17,4-2)11-13(12(15)16)9-7-5-6-8-10-13/h17H,3-11H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid?
1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114497612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).