butyl 4-hydroxycyclohexane-1-carboxylate

C11H20O3 — CID 70804341

IUPACbutyl 4-hydroxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(O)CC1
InChIInChI=1S/C11H20O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h9-10,12H,2-8H2,1H3
InChIKeyGWEWFXLOKRTOOW-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.88
Rot. Bonds4

About butyl 4-hydroxycyclohexane-1-carboxylate

butyl 4-hydroxycyclohexane-1-carboxylate (PubChem CID 70804341) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is butyl 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-hydroxycyclohexane-1-carboxylate
PubChem CID70804341
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namebutyl 4-hydroxycyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(O)CC1
InChIInChI=1S/C11H20O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h9-10,12H,2-8H2,1H3
InChIKeyGWEWFXLOKRTOOW-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of butyl 4-hydroxycyclohexane-1-carboxylate (CID 70804341) is butyl 4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-hydroxycyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(O)CC1.
What is the InChIKey of butyl 4-hydroxycyclohexane-1-carboxylate?
The InChIKey is GWEWFXLOKRTOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h9-10,12H,2-8H2,1H3.
What are the key properties of butyl 4-hydroxycyclohexane-1-carboxylate?
butyl 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 200.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 70804341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).