diethoxyphosphoryl 2-butylhept-2-eneperoxoate

C15H29O6P — CID 174782130

IUPACdiethoxyphosphoryl 2-butylhept-2-eneperoxoate
SMILESCCCCC=C(CCCC)C(=O)OOP(=O)(OCC)OCC
InChIInChI=1S/C15H29O6P/c1-5-9-11-13-14(12-10-6-2)15(16)20-21-22(17,18-7-3)19-8-4/h13H,5-12H2,1-4H3
InChIKeyIHJXHLJCKZRPBF-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.95
Rot. Bonds13

About diethoxyphosphoryl 2-butylhept-2-eneperoxoate

diethoxyphosphoryl 2-butylhept-2-eneperoxoate (PubChem CID 174782130) has the molecular formula C15H29O6P and a molecular weight of 336.37 g/mol. Its IUPAC name is diethoxyphosphoryl 2-butylhept-2-eneperoxoate.

Molecular Properties

Compound Namediethoxyphosphoryl 2-butylhept-2-eneperoxoate
PubChem CID174782130
Molecular FormulaC15H29O6P
Molecular Weight336.37 g/mol
Exact Mass336.17
IUPAC Namediethoxyphosphoryl 2-butylhept-2-eneperoxoate
SMILESCCCCC=C(CCCC)C(=O)OOP(=O)(OCC)OCC
InChIInChI=1S/C15H29O6P/c1-5-9-11-13-14(12-10-6-2)15(16)20-21-22(17,18-7-3)19-8-4/h13H,5-12H2,1-4H3
InChIKeyIHJXHLJCKZRPBF-UHFFFAOYSA-N
XLogP4.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-butylhept-2-enoate
CID 11550182
methyl 2-pentylidenehexadecanoate
CID 174821215
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359
octyl 2-butylpentadec-2-enoate
CID 57047688
dodecyl 2-pentylidenedecanoate
CID 173439479
calcium bis((Z)-2-butylhept-2-enoate)
CID 146310962
5-(diethoxyphosphorylmethylidene)nonane
CID 10660090
5-butyldec-5-ene
CID 15367252
N-(2-diethoxyphosphorylethyl)pentanamide
CID 150373666
CID 177343190
CID 177343190
(Z)-3-diethoxyphosphorylhept-2-ene
CID 101401796
octyl 2-butylpentadec-2-enoate;bis(prop-2-enoic acid)
CID 88771255

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl 2-butylhept-2-eneperoxoate?
The IUPAC name of diethoxyphosphoryl 2-butylhept-2-eneperoxoate (CID 174782130) is diethoxyphosphoryl 2-butylhept-2-eneperoxoate.
What is the SMILES notation for diethoxyphosphoryl 2-butylhept-2-eneperoxoate?
The canonical SMILES for diethoxyphosphoryl 2-butylhept-2-eneperoxoate is CCCCC=C(CCCC)C(=O)OOP(=O)(OCC)OCC.
What is the InChIKey of diethoxyphosphoryl 2-butylhept-2-eneperoxoate?
The InChIKey is IHJXHLJCKZRPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O6P/c1-5-9-11-13-14(12-10-6-2)15(16)20-21-22(17,18-7-3)19-8-4/h13H,5-12H2,1-4H3.
What are the key properties of diethoxyphosphoryl 2-butylhept-2-eneperoxoate?
diethoxyphosphoryl 2-butylhept-2-eneperoxoate has a molecular weight of 336.37 g/mol, XLogP of 4.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl 2-butylhept-2-eneperoxoate is sourced from PubChem (CID 174782130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).