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

C40H72O2 — CID 18633508

IUPAC3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C40H72O2/c1-3-5-7-9-11-29-41-37-17-13-33(14-18-37)35-21-25-39(26-22-35)31-40(32-39)27-23-36(24-28-40)34-15-19-38(20-16-34)42-30-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3
InChIKeyXRWXNQXYTKXDIM-UHFFFAOYSA-N
MW585.01 g/mol
LogP12.23
Rot. Bonds16

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

3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633508) has the molecular formula C40H72O2 and a molecular weight of 585.01 g/mol. Its IUPAC name is 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633508
Molecular FormulaC40H72O2
Molecular Weight585.01 g/mol
Exact Mass584.55
IUPAC Name3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C40H72O2/c1-3-5-7-9-11-29-41-37-17-13-33(14-18-37)35-21-25-39(26-22-35)31-40(32-39)27-23-36(24-28-40)34-15-19-38(20-16-34)42-30-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3
InChIKeyXRWXNQXYTKXDIM-UHFFFAOYSA-N
XLogP12.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-Pentylcyclohexoxy)methyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22886322
(trans,trans)-4-Propyl-4a(2)-[[(trans-4-propylcyclohexyl)oxy]methyl]-1,1a(2)-bicyclohexyl
CID 22886327
1-[4-(3,5-Difluoro-4-octan-2-yloxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
CID 23399382
1-[[4-(4-Ethoxy-2-fluorocyclohexyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90436919
1-(4-Butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane
CID 90436951
1-(4-Butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90436970
1-[4-[2-(4-Butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorocyclohexane
CID 90436972
1-(4-Ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90436973
1-[2-[4-(4-Butoxy-3-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90436977
1-(4-Ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437050
1-[1-[4-(4-Butyl-2-fluorocyclohexyl)cyclohexyl]oxypropyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437095
1-(4-Butoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437156

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633508) is 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCC)CC4)CC2)C3)CC1.
What is the InChIKey of 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is XRWXNQXYTKXDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O2/c1-3-5-7-9-11-29-41-37-17-13-33(14-18-37)35-21-25-39(26-22-35)31-40(32-39)27-23-36(24-28-40)34-15-19-38(20-16-34)42-30-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3.
What are the key properties of 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 585.01 g/mol, XLogP of 12.23, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).