7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one

C32H53FO3 — CID 18633563

IUPAC7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C32H53FO3/c1-3-21-35-27-9-5-23(6-10-27)25-13-17-31(18-14-25)29(33)32(30(31)34)19-15-26(16-20-32)24-7-11-28(12-8-24)36-22-4-2/h23-29H,3-22H2,1-2H3
InChIKeyQGZDWOHWDXRCOQ-UHFFFAOYSA-N
MW504.77 g/mol
LogP8.23
Rot. Bonds8

About 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one

7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633563) has the molecular formula C32H53FO3 and a molecular weight of 504.77 g/mol. Its IUPAC name is 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633563
Molecular FormulaC32H53FO3
Molecular Weight504.77 g/mol
Exact Mass504.40
IUPAC Name7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C32H53FO3/c1-3-21-35-27-9-5-23(6-10-27)25-13-17-31(18-14-25)29(33)32(30(31)34)19-15-26(16-20-32)24-7-11-28(12-8-24)36-22-4-2/h23-29H,3-22H2,1-2H3
InChIKeyQGZDWOHWDXRCOQ-UHFFFAOYSA-N
XLogP8.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (CID 18633563) is 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is CCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is QGZDWOHWDXRCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53FO3/c1-3-21-35-27-9-5-23(6-10-27)25-13-17-31(18-14-25)29(33)32(30(31)34)19-15-26(16-20-32)24-7-11-28(12-8-24)36-22-4-2/h23-29H,3-22H2,1-2H3.
What are the key properties of 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 504.77 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).