7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one

C26H45FO3 — CID 18633609

IUPAC7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCC)CC1)C2F
InChIInChI=1S/C26H45FO3/c1-3-5-7-9-19-29-21-11-15-25(16-12-21)23(27)26(24(25)28)17-13-22(14-18-26)30-20-10-8-6-4-2/h21-23H,3-20H2,1-2H3
InChIKeyQHWFPEIAOYXTKA-UHFFFAOYSA-N
MW424.64 g/mol
LogP6.96
Rot. Bonds12

About 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one

7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633609) has the molecular formula C26H45FO3 and a molecular weight of 424.64 g/mol. Its IUPAC name is 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633609
Molecular FormulaC26H45FO3
Molecular Weight424.64 g/mol
Exact Mass424.34
IUPAC Name7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCC)CC1)C2F
InChIInChI=1S/C26H45FO3/c1-3-5-7-9-19-29-21-11-15-25(16-12-21)23(27)26(24(25)28)17-13-22(14-18-26)30-20-10-8-6-4-2/h21-23H,3-20H2,1-2H3
InChIKeyQHWFPEIAOYXTKA-UHFFFAOYSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.64
LogP ≤ 56.96
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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Related Compounds

3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633579
7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633515
7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633553
14-fluoro-3,11-dipentoxydispiro[5.1.58.16]tetradecane
CID 70427106
14,14-dichloro-3,11-diheptoxydispiro[5.1.58.16]tetradecan-7-one
CID 18633597
3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633493
7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 161175913
heptoxycyclopropane
CID 54099544
(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633669
pentadecoxycyclopentane
CID 155570194
1-ethoxy-4-hexoxycyclohexane
CID 147022477
octoxycyclopentane
CID 14691467

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one (CID 18633609) is 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one is CCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCC)CC1)C2F.
What is the InChIKey of 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is QHWFPEIAOYXTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45FO3/c1-3-5-7-9-19-29-21-11-15-25(16-12-21)23(27)26(24(25)28)17-13-22(14-18-26)30-20-10-8-6-4-2/h21-23H,3-20H2,1-2H3.
What are the key properties of 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one?
7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 424.64 g/mol, XLogP of 6.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).