1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid

C12H22O4 — CID 103377832

IUPAC1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H22O4/c1-9(13)10(2)16-12(11(14)15)7-5-3-4-6-8-12/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyMLUPEEWCGTWCLI-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.95
Rot. Bonds4

About 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid

1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid (PubChem CID 103377832) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
PubChem CID103377832
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid
SMILESCC(O)C(C)OC1(C(=O)O)CCCCCC1
InChIInChI=1S/C12H22O4/c1-9(13)10(2)16-12(11(14)15)7-5-3-4-6-8-12/h9-10,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyMLUPEEWCGTWCLI-UHFFFAOYSA-N
XLogP1.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxybutan-2-yloxy)cyclohexane-1-carboxylic acid
CID 103377699
4-(3-hydroxybutan-2-yloxy)-1-methylpiperidine-4-carboxylic acid
CID 103377739
1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid
CID 103377847
3-(3-hydroxybutan-2-yloxy)oxolane-3-carboxylic acid
CID 103377964
4-(3-hydroxybutan-2-yloxy)-2-methyloxane-4-carboxylic acid
CID 103377725
3-(3-hydroxybutan-2-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 103377903
1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
CID 114988579
1-(2-propan-2-yloxyethoxy)cycloheptane-1-carboxylic acid
CID 114994306
4-propan-2-yloxyazepane-4-carboxylic acid
CID 84670130
2-methyl-1-[1-(3-methylbutan-2-yloxy)cyclopentyl]propan-1-one
CID 176614503
3-[1-(aminomethyl)cyclooctyl]oxybutan-2-ol
CID 103376997
2-methyl-1-(1-propan-2-yloxycyclohexyl)propan-1-one
CID 176614549

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid (CID 103377832) is 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid is CC(O)C(C)OC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid?
The InChIKey is MLUPEEWCGTWCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(13)10(2)16-12(11(14)15)7-5-3-4-6-8-12/h9-10,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid?
1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid has a molecular weight of 230.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yloxy)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 103377832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).