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

C36H62Cl2O2 — CID 18633552

IUPAC14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C36H62Cl2O2/c1-3-5-7-25-39-32-13-9-28(10-14-32)30-17-21-34(22-18-30)27-35(36(34,37)38)23-19-31(20-24-35)29-11-15-33(16-12-29)40-26-8-6-4-2/h28-33H,3-27H2,1-2H3
InChIKeyRKZWNGCYJCJMQS-UHFFFAOYSA-N
MW597.80 g/mol
LogP11.45
Rot. Bonds12

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

14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633552) has the molecular formula C36H62Cl2O2 and a molecular weight of 597.80 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633552
Molecular FormulaC36H62Cl2O2
Molecular Weight597.80 g/mol
Exact Mass596.41
IUPAC Name14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C36H62Cl2O2/c1-3-5-7-25-39-32-13-9-28(10-14-32)30-17-21-34(22-18-30)27-35(36(34,37)38)23-19-31(20-24-35)29-11-15-33(16-12-29)40-26-8-6-4-2/h28-33H,3-27H2,1-2H3
InChIKeyRKZWNGCYJCJMQS-UHFFFAOYSA-N
XLogP11.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 511.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633552) is 14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is RKZWNGCYJCJMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62Cl2O2/c1-3-5-7-25-39-32-13-9-28(10-14-32)30-17-21-34(22-18-30)27-35(36(34,37)38)23-19-31(20-24-35)29-11-15-33(16-12-29)40-26-8-6-4-2/h28-33H,3-27H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 597.80 g/mol, XLogP of 11.45, 12 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-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).