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

C40H68Cl2O3 — CID 18633503

IUPAC14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C40H68Cl2O3/c1-3-5-7-9-11-29-44-35-17-13-31(14-18-35)33-21-25-38(26-22-33)37(43)39(40(38,41)42)27-23-34(24-28-39)32-15-19-36(20-16-32)45-30-12-10-8-6-4-2/h31-36H,3-30H2,1-2H3
InChIKeyZNPIRVWIVXFYMC-UHFFFAOYSA-N
MW667.89 g/mol
LogP12.19
Rot. Bonds16

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

14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one (PubChem CID 18633503) has the molecular formula C40H68Cl2O3 and a molecular weight of 667.89 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
PubChem CID18633503
Molecular FormulaC40H68Cl2O3
Molecular Weight667.89 g/mol
Exact Mass666.45
IUPAC Name14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C40H68Cl2O3/c1-3-5-7-9-11-29-44-35-17-13-31(14-18-35)33-21-25-38(26-22-33)37(43)39(40(38,41)42)27-23-34(24-28-39)32-15-19-36(20-16-32)45-30-12-10-8-6-4-2/h31-36H,3-30H2,1-2H3
InChIKeyZNPIRVWIVXFYMC-UHFFFAOYSA-N
XLogP12.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.89
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The IUPAC name of 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one (CID 18633503) is 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one is CCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The InChIKey is ZNPIRVWIVXFYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68Cl2O3/c1-3-5-7-9-11-29-44-35-17-13-31(14-18-35)33-21-25-38(26-22-33)37(43)39(40(38,41)42)27-23-34(24-28-39)32-15-19-36(20-16-32)45-30-12-10-8-6-4-2/h31-36H,3-30H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one has a molecular weight of 667.89 g/mol, XLogP of 12.19, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one is sourced from PubChem (CID 18633503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).