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

C42H73FO3 — CID 18633543

IUPAC7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C42H73FO3/c1-3-5-7-9-11-13-31-45-37-19-15-33(16-20-37)35-23-27-41(28-24-35)39(43)42(40(41)44)29-25-36(26-30-42)34-17-21-38(22-18-34)46-32-14-12-10-8-6-4-2/h33-39H,3-32H2,1-2H3
InChIKeySFBQODJUPOESBT-UHFFFAOYSA-N
MW645.04 g/mol
LogP12.13
Rot. Bonds18

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

7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633543) has the molecular formula C42H73FO3 and a molecular weight of 645.04 g/mol. Its IUPAC name is 7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633543
Molecular FormulaC42H73FO3
Molecular Weight645.04 g/mol
Exact Mass644.55
IUPAC Name7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C42H73FO3/c1-3-5-7-9-11-13-31-45-37-19-15-33(16-20-37)35-23-27-41(28-24-35)39(43)42(40(41)44)29-25-36(26-30-42)34-17-21-38(22-18-34)46-32-14-12-10-8-6-4-2/h33-39H,3-32H2,1-2H3
InChIKeySFBQODJUPOESBT-UHFFFAOYSA-N
XLogP12.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.04
LogP ≤ 512.13
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-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (CID 18633543) is 7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is CCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is SFBQODJUPOESBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H73FO3/c1-3-5-7-9-11-13-31-45-37-19-15-33(16-20-37)35-23-27-41(28-24-35)39(43)42(40(41)44)29-25-36(26-30-42)34-17-21-38(22-18-34)46-32-14-12-10-8-6-4-2/h33-39H,3-32H2,1-2H3.
What are the key properties of 7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
7-fluoro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 645.04 g/mol, XLogP of 12.13, 18 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-octoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).