1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane

C30H58O8P2 — CID 140510025

IUPAC1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane
SMILESCCOP(=O)(OCC)C(C1CCC(OC)CC1)C1CCC(C(C2CCC(OC)CC2)P(=O)(OCC)OCC)CC1
InChIInChI=1S/C30H58O8P2/c1-7-35-39(31,36-8-2)29(25-15-19-27(33-5)20-16-25)23-11-13-24(14-12-23)30(40(32,37-9-3)38-10-4)26-17-21-28(34-6)22-18-26/h23-30H,7-22H2,1-6H3
InChIKeyPVTLBONHVYDXPK-UHFFFAOYSA-N
MW608.73 g/mol
LogP8.47
Rot. Bonds16

About 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane

1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane (PubChem CID 140510025) has the molecular formula C30H58O8P2 and a molecular weight of 608.73 g/mol. Its IUPAC name is 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane
PubChem CID140510025
Molecular FormulaC30H58O8P2
Molecular Weight608.73 g/mol
Exact Mass608.36
IUPAC Name1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane
SMILESCCOP(=O)(OCC)C(C1CCC(OC)CC1)C1CCC(C(C2CCC(OC)CC2)P(=O)(OCC)OCC)CC1
InChIInChI=1S/C30H58O8P2/c1-7-35-39(31,36-8-2)29(25-15-19-27(33-5)20-16-25)23-11-13-24(14-12-23)30(40(32,37-9-3)38-10-4)26-17-21-28(34-6)22-18-26/h23-30H,7-22H2,1-6H3
InChIKeyPVTLBONHVYDXPK-UHFFFAOYSA-N
XLogP8.47
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane?
The IUPAC name of 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane (CID 140510025) is 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane?
The canonical SMILES for 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane is CCOP(=O)(OCC)C(C1CCC(OC)CC1)C1CCC(C(C2CCC(OC)CC2)P(=O)(OCC)OCC)CC1.
What is the InChIKey of 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane?
The InChIKey is PVTLBONHVYDXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O8P2/c1-7-35-39(31,36-8-2)29(25-15-19-27(33-5)20-16-25)23-11-13-24(14-12-23)30(40(32,37-9-3)38-10-4)26-17-21-28(34-6)22-18-26/h23-30H,7-22H2,1-6H3.
What are the key properties of 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane?
1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane has a molecular weight of 608.73 g/mol, XLogP of 8.47, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 140510025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).