14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane

C40H70Cl2O2 — CID 18633504

IUPAC14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C40H70Cl2O2/c1-3-5-7-9-11-29-43-36-17-13-32(14-18-36)34-21-25-38(26-22-34)31-39(40(38,41)42)27-23-35(24-28-39)33-15-19-37(20-16-33)44-30-12-10-8-6-4-2/h32-37H,3-31H2,1-2H3
InChIKeyONJIMANHTPMUFZ-UHFFFAOYSA-N
MW653.90 g/mol
LogP13.01
Rot. Bonds16

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

14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633504) has the molecular formula C40H70Cl2O2 and a molecular weight of 653.90 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633504
Molecular FormulaC40H70Cl2O2
Molecular Weight653.90 g/mol
Exact Mass652.48
IUPAC Name14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C40H70Cl2O2/c1-3-5-7-9-11-29-43-36-17-13-32(14-18-36)34-21-25-38(26-22-34)31-39(40(38,41)42)27-23-35(24-28-39)33-15-19-37(20-16-33)44-30-12-10-8-6-4-2/h32-37H,3-31H2,1-2H3
InChIKeyONJIMANHTPMUFZ-UHFFFAOYSA-N
XLogP13.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.90
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,11-Bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
CID 18633477
3,11-Bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane
CID 18633478
14,14-Dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633485
14,14-Dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633486
3,11-Bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633490
14,14-Dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633495
14,14-Dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633496
14,14-Dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633503
3,11-Bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633508
14,14-Dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633513
14,14-Dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633514
3,11-Bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633518

Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633504) is 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCCOC1CCC(C2CCC3(CC2)CC2(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]tetradecane?
The InChIKey is ONJIMANHTPMUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70Cl2O2/c1-3-5-7-9-11-29-43-36-17-13-32(14-18-36)34-21-25-38(26-22-34)31-39(40(38,41)42)27-23-35(24-28-39)33-15-19-37(20-16-33)44-30-12-10-8-6-4-2/h32-37H,3-31H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 653.90 g/mol, XLogP of 13.01, 16 rotatable bonds, 0 hydrogen bond donors, and 2 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]tetradecane is sourced from PubChem (CID 18633504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).