3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane

C22H39FO2 — CID 70426384

IUPAC3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane
SMILESCCCCOC1CCC2(CC1)CC1(CCC(OCCCC)CC1)C2F
InChIInChI=1S/C22H39FO2/c1-3-5-15-24-18-7-11-21(12-8-18)17-22(20(21)23)13-9-19(10-14-22)25-16-6-4-2/h18-20H,3-17H2,1-2H3
InChIKeyJYFFBFLCPHWOPM-UHFFFAOYSA-N
MW354.55 g/mol
LogP6.22
Rot. Bonds8

About 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane

3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane (PubChem CID 70426384) has the molecular formula C22H39FO2 and a molecular weight of 354.55 g/mol. Its IUPAC name is 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane
PubChem CID70426384
Molecular FormulaC22H39FO2
Molecular Weight354.55 g/mol
Exact Mass354.29
IUPAC Name3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane
SMILESCCCCOC1CCC2(CC1)CC1(CCC(OCCCC)CC1)C2F
InChIInChI=1S/C22H39FO2/c1-3-5-15-24-18-7-11-21(12-8-18)17-22(20(21)23)13-9-19(10-14-22)25-16-6-4-2/h18-20H,3-17H2,1-2H3
InChIKeyJYFFBFLCPHWOPM-UHFFFAOYSA-N
XLogP6.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.55
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Fluoroethoxy)-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexane
CID 53834376
2-Fluoro-4-nonoxy-1-(4-octoxycyclohexyl)cyclohexane
CID 53936601
14-Fluoro-3,11-dimethoxydispiro[5.1.58.16]tetradecane
CID 70426403
14-Fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecane
CID 70426450
14-Fluoro-3,11-diheptoxydispiro[5.1.58.16]tetradecane
CID 70426476
3,11-Diethoxy-14-fluorodispiro[5.1.58.16]tetradecane
CID 70427075
14-Fluoro-3,11-dipentoxydispiro[5.1.58.16]tetradecane
CID 70427106
1-(2,2-Dimethylpropoxy)-4-[2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 129259407
(1S,2R,4R)-4-tert-butyl-2-fluoro-1-[(4-methoxycyclohexyl)methyl]cyclohexane
CID 134221116
1-Butoxy-2,3-difluoro-4-[(2-fluoro-4-methoxycyclohexyl)methyl]cyclohexane
CID 138631381
1-[(2R)-2-fluorooctoxy]-4-[2-(4-pentylcyclohexyl)ethyl]cyclohexane
CID 140435243
1-[1,1,1,3,3,3-Hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxycyclohexyl]propan-2-yl]-4-methoxycyclohexane
CID 140513412

Frequently Asked Questions

What is the IUPAC name of 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane (CID 70426384) is 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane is CCCCOC1CCC2(CC1)CC1(CCC(OCCCC)CC1)C2F.
What is the InChIKey of 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane?
The InChIKey is JYFFBFLCPHWOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39FO2/c1-3-5-15-24-18-7-11-21(12-8-18)17-22(20(21)23)13-9-19(10-14-22)25-16-6-4-2/h18-20H,3-17H2,1-2H3.
What are the key properties of 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane?
3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane has a molecular weight of 354.55 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dibutoxy-14-fluorodispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 70426384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).