14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane

C30H54Cl2O2 — CID 18633638

IUPAC14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C30H54Cl2O2/c1-3-5-7-9-11-13-23-33-26-15-19-28(20-16-26)25-29(30(28,31)32)21-17-27(18-22-29)34-24-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3
InChIKeySQPXWUDPTKJUHH-UHFFFAOYSA-N
MW517.67 g/mol
LogP10.18
Rot. Bonds16

About 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane

14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane (PubChem CID 18633638) has the molecular formula C30H54Cl2O2 and a molecular weight of 517.67 g/mol. Its IUPAC name is 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane
PubChem CID18633638
Molecular FormulaC30H54Cl2O2
Molecular Weight517.67 g/mol
Exact Mass516.35
IUPAC Name14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C30H54Cl2O2/c1-3-5-7-9-11-13-23-33-26-15-19-28(20-16-26)25-29(30(28,31)32)21-17-27(18-22-29)34-24-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3
InChIKeySQPXWUDPTKJUHH-UHFFFAOYSA-N
XLogP10.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 510.18
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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Related Compounds

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]tetradecane
CID 18633486
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]tetradecane
CID 18633504
14,14-Dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633514
14,14-Dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633524
14,14-Dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633532
14,14-Dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633542
14,14-Dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633552
14,14-Dichloro-3,11-bis(4-propoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633562
3,11-Dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane
CID 18633568
3,11-Dibutoxydispiro[5.1.58.16]tetradecane
CID 18633571

Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane (CID 18633638) is 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane is CCCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCCCC)CC1)C2(Cl)Cl.
What is the InChIKey of 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane?
The InChIKey is SQPXWUDPTKJUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54Cl2O2/c1-3-5-7-9-11-13-23-33-26-15-19-28(20-16-26)25-29(30(28,31)32)21-17-27(18-22-29)34-24-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-dioctoxydispiro[5.1.58.16]tetradecane has a molecular weight of 517.67 g/mol, XLogP of 10.18, 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-dioctoxydispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).