3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one

C34H61FO3 — CID 18633579

IUPAC3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCCCCCC)CC1)C2F
InChIInChI=1S/C34H61FO3/c1-3-5-7-9-11-13-15-17-27-37-29-19-23-33(24-20-29)31(35)34(32(33)36)25-21-30(22-26-34)38-28-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3
InChIKeyFZOZQHRHTOATJP-UHFFFAOYSA-N
MW536.86 g/mol
LogP10.08
Rot. Bonds20

About 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one

3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633579) has the molecular formula C34H61FO3 and a molecular weight of 536.86 g/mol. Its IUPAC name is 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633579
Molecular FormulaC34H61FO3
Molecular Weight536.86 g/mol
Exact Mass536.46
IUPAC Name3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCCCCCC)CC1)C2F
InChIInChI=1S/C34H61FO3/c1-3-5-7-9-11-13-15-17-27-37-29-19-23-33(24-20-29)31(35)34(32(33)36)25-21-30(22-26-34)38-28-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3
InChIKeyFZOZQHRHTOATJP-UHFFFAOYSA-N
XLogP10.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 510.08
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

7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one
CID 18633609
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 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one (CID 18633579) is 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one is CCCCCCCCCCOC1CCC2(CC1)C(=O)C1(CCC(OCCCCCCCCCC)CC1)C2F.
What is the InChIKey of 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is FZOZQHRHTOATJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61FO3/c1-3-5-7-9-11-13-15-17-27-37-29-19-23-33(24-20-29)31(35)34(32(33)36)25-21-30(22-26-34)38-28-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3.
What are the key properties of 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 536.86 g/mol, XLogP of 10.08, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).