2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid

C11H20O4 — CID 114989146

IUPAC2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1OCCCO
InChIInChI=1S/C11H20O4/c12-7-4-8-15-10-6-3-1-2-5-9(10)11(13)14/h9-10,12H,1-8H2,(H,13,14)
InChIKeyLBNJIGZLTMKLCN-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.42
Rot. Bonds5

About 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid

2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid (PubChem CID 114989146) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid
PubChem CID114989146
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1OCCCO
InChIInChI=1S/C11H20O4/c12-7-4-8-15-10-6-3-1-2-5-9(10)11(13)14/h9-10,12H,1-8H2,(H,13,14)
InChIKeyLBNJIGZLTMKLCN-UHFFFAOYSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropoxy)cyclohexane-1-carboxylic acid
CID 114989139
2-(3-phenylpropoxy)cyclopentane-1-carboxylic acid
CID 114989996
2-(2-methylpropoxy)cyclopentane-1-carboxylic acid
CID 18953099
potassium;2-ethoxycyclopentane-1-carboxylic acid;methanethiolate
CID 162751269
4-(3-hydroxypropoxy)cyclohexane-1-carboxylic acid
CID 70832253
2-(furan-2-ylmethoxy)cycloheptane-1-carboxylic acid
CID 114990570
3-(3-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 66733631
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
2-(trifluoromethoxy)cyclohexane-1-carboxylic acid
CID 137347109
2-(oxolan-2-ylmethoxy)cyclopentane-1-carboxylic acid
CID 114988084
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
2-cycloheptyl-2-(3-hydroxypropoxy)acetic acid
CID 83224076

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid (CID 114989146) is 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1OCCCO.
What is the InChIKey of 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid?
The InChIKey is LBNJIGZLTMKLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c12-7-4-8-15-10-6-3-1-2-5-9(10)11(13)14/h9-10,12H,1-8H2,(H,13,14).
What are the key properties of 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid?
2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114989146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).