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

C44H77FO3 — CID 18633533

IUPAC7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C44H77FO3/c1-3-5-7-9-11-13-15-33-47-39-21-17-35(18-22-39)37-25-29-43(30-26-37)41(45)44(42(43)46)31-27-38(28-32-44)36-19-23-40(24-20-36)48-34-16-14-12-10-8-6-4-2/h35-41H,3-34H2,1-2H3
InChIKeyWIKRELVTHSKWOW-UHFFFAOYSA-N
MW673.09 g/mol
LogP12.91
Rot. Bonds20

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

7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633533) has the molecular formula C44H77FO3 and a molecular weight of 673.09 g/mol. Its IUPAC name is 7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633533
Molecular FormulaC44H77FO3
Molecular Weight673.09 g/mol
Exact Mass672.59
IUPAC Name7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C44H77FO3/c1-3-5-7-9-11-13-15-33-47-39-21-17-35(18-22-39)37-25-29-43(30-26-37)41(45)44(42(43)46)31-27-38(28-32-44)36-19-23-40(24-20-36)48-34-16-14-12-10-8-6-4-2/h35-41H,3-34H2,1-2H3
InChIKeyWIKRELVTHSKWOW-UHFFFAOYSA-N
XLogP12.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.09
LogP ≤ 512.91
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-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (CID 18633533) is 7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is CCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is WIKRELVTHSKWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77FO3/c1-3-5-7-9-11-13-15-33-47-39-21-17-35(18-22-39)37-25-29-43(30-26-37)41(45)44(42(43)46)31-27-38(28-32-44)36-19-23-40(24-20-36)48-34-16-14-12-10-8-6-4-2/h35-41H,3-34H2,1-2H3.
What are the key properties of 7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
7-fluoro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 673.09 g/mol, XLogP of 12.91, 20 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-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).