(13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid

C15H27O5P — CID 158076579

IUPAC(13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid
SMILESC=C(C)C(=O)CCCCCCCCCC(=O)CP(=O)(O)O
InChIInChI=1S/C15H27O5P/c1-13(2)15(17)11-9-7-5-3-4-6-8-10-14(16)12-21(18,19)20/h1,3-12H2,2H3,(H2,18,19,20)
InChIKeyNPFJFTQQSALXIH-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.39
Rot. Bonds13

About (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid

(13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid (PubChem CID 158076579) has the molecular formula C15H27O5P and a molecular weight of 318.35 g/mol. Its IUPAC name is (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid.

Molecular Properties

Compound Name(13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid
PubChem CID158076579
Molecular FormulaC15H27O5P
Molecular Weight318.35 g/mol
Exact Mass318.16
IUPAC Name(13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid
SMILESC=C(C)C(=O)CCCCCCCCCC(=O)CP(=O)(O)O
InChIInChI=1S/C15H27O5P/c1-13(2)15(17)11-9-7-5-3-4-6-8-10-14(16)12-21(18,19)20/h1,3-12H2,2H3,(H2,18,19,20)
InChIKeyNPFJFTQQSALXIH-UHFFFAOYSA-N
XLogP3.39
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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2-methylnonadec-1-en-3-one
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ethane;2-methyldodec-1-en-3-one
CID 143443601
(7-methyl-2-oxooctyl)phosphonic acid
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(7-methoxy-2,7-dioxoheptyl)phosphonic acid
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2-methyloct-1-en-3-one
CID 12585814
10-methyl-9-oxoundec-10-enal
CID 173103991
2-methylprop-2-enoylperoxy(2-oxononyl)phosphinic acid
CID 121347936
[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid
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heptane;2-methylpent-1-en-3-one
CID 142189704

Frequently Asked Questions

What is the IUPAC name of (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid?
The IUPAC name of (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid (CID 158076579) is (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid.
What is the SMILES notation for (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid?
The canonical SMILES for (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid is C=C(C)C(=O)CCCCCCCCCC(=O)CP(=O)(O)O.
What is the InChIKey of (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid?
The InChIKey is NPFJFTQQSALXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O5P/c1-13(2)15(17)11-9-7-5-3-4-6-8-10-14(16)12-21(18,19)20/h1,3-12H2,2H3,(H2,18,19,20).
What are the key properties of (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid?
(13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid has a molecular weight of 318.35 g/mol, XLogP of 3.39, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-2,12-dioxotetradec-13-enyl)phosphonic acid is sourced from PubChem (CID 158076579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).