1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene

C28H46O8P2 — CID 101207069

IUPAC1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene
SMILESCCCCOc1ccc(CP(=O)(OCC)OCC)c2c(OCCCC)ccc(CP(=O)(OCC)OCC)c12
InChIInChI=1S/C28H46O8P2/c1-7-13-19-31-25-17-15-24(22-38(30,35-11-5)36-12-6)28-26(32-20-14-8-2)18-16-23(27(25)28)21-37(29,33-9-3)34-10-4/h15-18H,7-14,19-22H2,1-6H3
InChIKeyGCOIIOJSGCPATH-UHFFFAOYSA-N
MW572.62 g/mol
LogP8.73
Rot. Bonds20

About 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene

1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene (PubChem CID 101207069) has the molecular formula C28H46O8P2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene.

Molecular Properties

Compound Name1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene
PubChem CID101207069
Molecular FormulaC28H46O8P2
Molecular Weight572.62 g/mol
Exact Mass572.27
IUPAC Name1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene
SMILESCCCCOc1ccc(CP(=O)(OCC)OCC)c2c(OCCCC)ccc(CP(=O)(OCC)OCC)c12
InChIInChI=1S/C28H46O8P2/c1-7-13-19-31-25-17-15-24(22-38(30,35-11-5)36-12-6)28-26(32-20-14-8-2)18-16-23(27(25)28)21-37(29,33-9-3)34-10-4/h15-18H,7-14,19-22H2,1-6H3
InChIKeyGCOIIOJSGCPATH-UHFFFAOYSA-N
XLogP8.73
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene?
The IUPAC name of 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene (CID 101207069) is 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene.
What is the SMILES notation for 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene?
The canonical SMILES for 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene is CCCCOc1ccc(CP(=O)(OCC)OCC)c2c(OCCCC)ccc(CP(=O)(OCC)OCC)c12.
What is the InChIKey of 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene?
The InChIKey is GCOIIOJSGCPATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O8P2/c1-7-13-19-31-25-17-15-24(22-38(30,35-11-5)36-12-6)28-26(32-20-14-8-2)18-16-23(27(25)28)21-37(29,33-9-3)34-10-4/h15-18H,7-14,19-22H2,1-6H3.
What are the key properties of 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene?
1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene has a molecular weight of 572.62 g/mol, XLogP of 8.73, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibutoxy-4,8-bis(diethoxyphosphorylmethyl)naphthalene is sourced from PubChem (CID 101207069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).