(4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid

C16H30O6P2 — CID 90872220

IUPAC(4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)CC=C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C16H30O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(23(17,18)19)24(20,21)22/h7,9,12,15H,5-6,8,10-11H2,1-4H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyGCIMOAWUDYGORG-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.68
Rot. Bonds10

About (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid

(4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid (PubChem CID 90872220) has the molecular formula C16H30O6P2 and a molecular weight of 380.36 g/mol. Its IUPAC name is (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid.

Molecular Properties

Compound Name(4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid
PubChem CID90872220
Molecular FormulaC16H30O6P2
Molecular Weight380.36 g/mol
Exact Mass380.15
IUPAC Name(4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)CC=C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C16H30O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(23(17,18)19)24(20,21)22/h7,9,12,15H,5-6,8,10-11H2,1-4H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyGCIMOAWUDYGORG-UHFFFAOYSA-N
XLogP4.68
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid?
The IUPAC name of (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid (CID 90872220) is (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid.
What is the SMILES notation for (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid?
The canonical SMILES for (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid is CC(C)=CCCC(C)=CCCC(C)CC=C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid?
The InChIKey is GCIMOAWUDYGORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(23(17,18)19)24(20,21)22/h7,9,12,15H,5-6,8,10-11H2,1-4H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid?
(4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid has a molecular weight of 380.36 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8,12-trimethyl-1-phosphonotrideca-1,7,11-trienyl)phosphonic acid is sourced from PubChem (CID 90872220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).