[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid

C18H34O6P2 — CID 10597563

IUPAC[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C18H34O6P2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(25(19,20)21)26(22,23)24/h9-10,13,18H,5-8,11-12,14H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/b16-10+,17-13+
InChIKeyYPQKZSYUHCGNHF-QKXOVSGLSA-N
MW408.41 g/mol
LogP5.26
Rot. Bonds12

About [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid

[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid (PubChem CID 10597563) has the molecular formula C18H34O6P2 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid
PubChem CID10597563
Molecular FormulaC18H34O6P2
Molecular Weight408.41 g/mol
Exact Mass408.18
IUPAC Name[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C18H34O6P2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(25(19,20)21)26(22,23)24/h9-10,13,18H,5-8,11-12,14H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/b16-10+,17-13+
InChIKeyYPQKZSYUHCGNHF-QKXOVSGLSA-N
XLogP5.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid?
The IUPAC name of [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid (CID 10597563) is [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid.
What is the SMILES notation for [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid?
The canonical SMILES for [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid?
The InChIKey is YPQKZSYUHCGNHF-QKXOVSGLSA-N. The full InChI is InChI=1S/C18H34O6P2/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18(25(19,20)21)26(22,23)24/h9-10,13,18H,5-8,11-12,14H2,1-4H3,(H2,19,20,21)(H2,22,23,24)/b16-10+,17-13+.
What are the key properties of [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid?
[(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid has a molecular weight of 408.41 g/mol, XLogP of 5.26, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-6,10,14-trimethyl-1-phosphonopentadeca-5,9,13-trienyl]phosphonic acid is sourced from PubChem (CID 10597563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).