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

C40H69FO3 — CID 18633505

IUPAC7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C40H69FO3/c1-3-5-7-9-11-29-43-35-17-13-31(14-18-35)33-21-25-39(26-22-33)37(41)40(38(39)42)27-23-34(24-28-40)32-15-19-36(20-16-32)44-30-12-10-8-6-4-2/h31-37H,3-30H2,1-2H3
InChIKeyPHAOWCMMQSAELA-UHFFFAOYSA-N
MW616.99 g/mol
LogP11.35
Rot. Bonds16

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

7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633505) has the molecular formula C40H69FO3 and a molecular weight of 616.99 g/mol. Its IUPAC name is 7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633505
Molecular FormulaC40H69FO3
Molecular Weight616.99 g/mol
Exact Mass616.52
IUPAC Name7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C40H69FO3/c1-3-5-7-9-11-29-43-35-17-13-31(14-18-35)33-21-25-39(26-22-33)37(41)40(38(39)42)27-23-34(24-28-40)32-15-19-36(20-16-32)44-30-12-10-8-6-4-2/h31-37H,3-30H2,1-2H3
InChIKeyPHAOWCMMQSAELA-UHFFFAOYSA-N
XLogP11.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.99
LogP ≤ 511.35
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-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one (CID 18633505) is 7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is CCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is PHAOWCMMQSAELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69FO3/c1-3-5-7-9-11-29-43-35-17-13-31(14-18-35)33-21-25-39(26-22-33)37(41)40(38(39)42)27-23-34(24-28-40)32-15-19-36(20-16-32)44-30-12-10-8-6-4-2/h31-37H,3-30H2,1-2H3.
What are the key properties of 7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one?
7-fluoro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 616.99 g/mol, XLogP of 11.35, 16 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-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).