3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one

C34H57FO3 — CID 18633479

IUPAC3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C34H57FO3/c1-3-5-23-37-29-11-7-25(8-12-29)27-15-19-33(20-16-27)31(35)34(32(33)36)21-17-28(18-22-34)26-9-13-30(14-10-26)38-24-6-4-2/h25-31H,3-24H2,1-2H3
InChIKeyVZQBUZMSHHNURK-UHFFFAOYSA-N
MW532.83 g/mol
LogP9.01
Rot. Bonds10

About 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one

3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633479) has the molecular formula C34H57FO3 and a molecular weight of 532.83 g/mol. Its IUPAC name is 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633479
Molecular FormulaC34H57FO3
Molecular Weight532.83 g/mol
Exact Mass532.43
IUPAC Name3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C34H57FO3/c1-3-5-23-37-29-11-7-25(8-12-29)27-15-19-33(20-16-27)31(35)34(32(33)36)21-17-28(18-22-34)26-9-13-30(14-10-26)38-24-6-4-2/h25-31H,3-24H2,1-2H3
InChIKeyVZQBUZMSHHNURK-UHFFFAOYSA-N
XLogP9.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.83
LogP ≤ 59.01
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 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (CID 18633479) is 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is CCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is VZQBUZMSHHNURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57FO3/c1-3-5-23-37-29-11-7-25(8-12-29)27-15-19-33(20-16-27)31(35)34(32(33)36)21-17-28(18-22-34)26-9-13-30(14-10-26)38-24-6-4-2/h25-31H,3-24H2,1-2H3.
What are the key properties of 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 532.83 g/mol, XLogP of 9.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-butoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).