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

C38H65FO3 — CID 18633515

IUPAC7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C38H65FO3/c1-3-5-7-9-27-41-33-15-11-29(12-16-33)31-19-23-37(24-20-31)35(39)38(36(37)40)25-21-32(22-26-38)30-13-17-34(18-14-30)42-28-10-8-6-4-2/h29-35H,3-28H2,1-2H3
InChIKeyLPZHFLPAXQZJFH-UHFFFAOYSA-N
MW588.93 g/mol
LogP10.57
Rot. Bonds14

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

7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633515) has the molecular formula C38H65FO3 and a molecular weight of 588.93 g/mol. Its IUPAC name is 7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633515
Molecular FormulaC38H65FO3
Molecular Weight588.93 g/mol
Exact Mass588.49
IUPAC Name7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C38H65FO3/c1-3-5-7-9-27-41-33-15-11-29(12-16-33)31-19-23-37(24-20-31)35(39)38(36(37)40)25-21-32(22-26-38)30-13-17-34(18-14-30)42-28-10-8-6-4-2/h29-35H,3-28H2,1-2H3
InChIKeyLPZHFLPAXQZJFH-UHFFFAOYSA-N
XLogP10.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 510.57
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 7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (CID 18633515) is 7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is CCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is LPZHFLPAXQZJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65FO3/c1-3-5-7-9-27-41-33-15-11-29(12-16-33)31-19-23-37(24-20-31)35(39)38(36(37)40)25-21-32(22-26-38)30-13-17-34(18-14-30)42-28-10-8-6-4-2/h29-35H,3-28H2,1-2H3.
What are the key properties of 7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 588.93 g/mol, XLogP of 10.57, 14 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-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).