(4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate

C17H29FO3 — CID 21351041

IUPAC(4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)OC2CCC(F)CC2)CC1
InChIInChI=1S/C17H29FO3/c1-2-3-12-20-15-8-4-13(5-9-15)17(19)21-16-10-6-14(18)7-11-16/h13-16H,2-12H2,1H3
InChIKeyWPSWFGFFDSPLAZ-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.19
Rot. Bonds6

About (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate

(4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate (PubChem CID 21351041) has the molecular formula C17H29FO3 and a molecular weight of 300.41 g/mol. Its IUPAC name is (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate
PubChem CID21351041
Molecular FormulaC17H29FO3
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name(4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate
SMILESCCCCOC1CCC(C(=O)OC2CCC(F)CC2)CC1
InChIInChI=1S/C17H29FO3/c1-2-3-12-20-15-8-4-13(5-9-15)17(19)21-16-10-6-14(18)7-11-16/h13-16H,2-12H2,1H3
InChIKeyWPSWFGFFDSPLAZ-UHFFFAOYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
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 (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The IUPAC name of (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate (CID 21351041) is (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The canonical SMILES for (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate is CCCCOC1CCC(C(=O)OC2CCC(F)CC2)CC1.
What is the InChIKey of (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate?
The InChIKey is WPSWFGFFDSPLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FO3/c1-2-3-12-20-15-8-4-13(5-9-15)17(19)21-16-10-6-14(18)7-11-16/h13-16H,2-12H2,1H3.
What are the key properties of (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate?
(4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate has a molecular weight of 300.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorocyclohexyl) 4-butoxycyclohexane-1-carboxylate is sourced from PubChem (CID 21351041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).