1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one

C18H37O4P — CID 87699359

IUPAC1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one
SMILESCCCC(=O)P(=O)(OC(C(C)C)C(C)C)OC(C(C)C)C(C)C
InChIInChI=1S/C18H37O4P/c1-10-11-16(19)23(20,21-17(12(2)3)13(4)5)22-18(14(6)7)15(8)9/h12-15,17-18H,10-11H2,1-9H3
InChIKeyBEQMKKYPWKDWHW-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.90
Rot. Bonds11

About 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one

1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one (PubChem CID 87699359) has the molecular formula C18H37O4P and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one.

Molecular Properties

Compound Name1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one
PubChem CID87699359
Molecular FormulaC18H37O4P
Molecular Weight348.46 g/mol
Exact Mass348.24
IUPAC Name1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one
SMILESCCCC(=O)P(=O)(OC(C(C)C)C(C)C)OC(C(C)C)C(C)C
InChIInChI=1S/C18H37O4P/c1-10-11-16(19)23(20,21-17(12(2)3)13(4)5)22-18(14(6)7)15(8)9/h12-15,17-18H,10-11H2,1-9H3
InChIKeyBEQMKKYPWKDWHW-UHFFFAOYSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
1-dimethoxyphosphorylbutan-1-one
CID 15685100
1-dicyclopentyloxyphosphorylbutan-1-one
CID 23002147
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306
1-di(propan-2-yloxy)phosphoryl-3-methylbutan-1-one
CID 125475807
1-diethoxyphosphoryl-3-fluoropropan-1-one
CID 71349176
butanoyloxy(methyl)phosphinic acid
CID 174651436
[2,4-dimethylpentan-3-yloxy-(dipropylamino)phosphoryl]formonitrile
CID 170850706
(3R)-2,3-dimethylheptan-4-one
CID 121285503
2,3-dimethylheptan-4-one
CID 19867142
2,4-dimethylpentan-3-yl decanoate
CID 58052157
2-diethoxyphosphorylpent-1-ene
CID 11844671

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one?
The IUPAC name of 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one (CID 87699359) is 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one.
What is the SMILES notation for 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one?
The canonical SMILES for 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one is CCCC(=O)P(=O)(OC(C(C)C)C(C)C)OC(C(C)C)C(C)C.
What is the InChIKey of 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one?
The InChIKey is BEQMKKYPWKDWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37O4P/c1-10-11-16(19)23(20,21-17(12(2)3)13(4)5)22-18(14(6)7)15(8)9/h12-15,17-18H,10-11H2,1-9H3.
What are the key properties of 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one?
1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one has a molecular weight of 348.46 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,4-dimethylpentan-3-yloxy)phosphoryl]butan-1-one is sourced from PubChem (CID 87699359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).