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

C46H80Cl2O3 — CID 18633485

IUPAC14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C46H80Cl2O3/c1-3-5-7-9-11-13-15-17-35-50-41-23-19-37(20-24-41)39-27-31-44(32-28-39)43(49)45(46(44,47)48)33-29-40(30-34-45)38-21-25-42(26-22-38)51-36-18-16-14-12-10-8-6-4-2/h37-42H,3-36H2,1-2H3
InChIKeyZQKHVUXWNQVBCY-UHFFFAOYSA-N
MW752.05 g/mol
LogP14.53
Rot. Bonds22

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

14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one (PubChem CID 18633485) has the molecular formula C46H80Cl2O3 and a molecular weight of 752.05 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
PubChem CID18633485
Molecular FormulaC46H80Cl2O3
Molecular Weight752.05 g/mol
Exact Mass750.55
IUPAC Name14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C46H80Cl2O3/c1-3-5-7-9-11-13-15-17-35-50-41-23-19-37(20-24-41)39-27-31-44(32-28-39)43(49)45(46(44,47)48)33-29-40(30-34-45)38-21-25-42(26-22-38)51-36-18-16-14-12-10-8-6-4-2/h37-42H,3-36H2,1-2H3
InChIKeyZQKHVUXWNQVBCY-UHFFFAOYSA-N
XLogP14.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.05
LogP ≤ 514.53
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-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The IUPAC name of 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one (CID 18633485) is 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one is CCCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
The InChIKey is ZQKHVUXWNQVBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80Cl2O3/c1-3-5-7-9-11-13-15-17-35-50-41-23-19-37(20-24-41)39-27-31-44(32-28-39)43(49)45(46(44,47)48)33-29-40(30-34-45)38-21-25-42(26-22-38)51-36-18-16-14-12-10-8-6-4-2/h37-42H,3-36H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one?
14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one has a molecular weight of 752.05 g/mol, XLogP of 14.53, 22 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-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one is sourced from PubChem (CID 18633485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).