butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid

C18H31O6P — CID 67818398

IUPACbutane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid
SMILESCCCC.COCc1cc(OC)cc(OC(=O)C(C)(C)C)c1.O=PO
InChIInChI=1S/C14H20O4.C4H10.HO2P/c1-14(2,3)13(15)18-12-7-10(9-16-4)6-11(8-12)17-5;1-3-4-2;1-3-2/h6-8H,9H2,1-5H3;3-4H2,1-2H3;(H,1,2)
InChIKeyGSEQNXORJAZUSH-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.78
Rot. Bonds5

About butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid

butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid (PubChem CID 67818398) has the molecular formula C18H31O6P and a molecular weight of 374.41 g/mol. Its IUPAC name is butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid.

Molecular Properties

Compound Namebutane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid
PubChem CID67818398
Molecular FormulaC18H31O6P
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Namebutane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid
SMILESCCCC.COCc1cc(OC)cc(OC(=O)C(C)(C)C)c1.O=PO
InChIInChI=1S/C14H20O4.C4H10.HO2P/c1-14(2,3)13(15)18-12-7-10(9-16-4)6-11(8-12)17-5;1-3-4-2;1-3-2/h6-8H,9H2,1-5H3;3-4H2,1-2H3;(H,1,2)
InChIKeyGSEQNXORJAZUSH-UHFFFAOYSA-N
XLogP4.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;diethoxy(oxo)phosphanium
CID 18320550
1-[3-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 117297433
butane;3-methoxy-5-(methoxymethyl)aniline
CID 67748962
ethyl 2-[3-methoxy-5-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383434
2-[3-methoxy-5-(methoxymethyl)phenyl]-2-methylpropan-1-ol
CID 117322386
[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
1-(hydroperoxymethyl)-3,5-dimethoxybenzene
CID 89188233
3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280
2-[(3,5-dimethoxyphenyl)methoxy]-2-methylpropane-1,3-diol
CID 135039830
bis[(3-hydroxy-5-methoxyphenyl)methoxy]-oxophosphanium
CID 175386963
2-amino-2-[3-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117323071
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439

Frequently Asked Questions

What is the IUPAC name of butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid?
The IUPAC name of butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid (CID 67818398) is butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid.
What is the SMILES notation for butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid?
The canonical SMILES for butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid is CCCC.COCc1cc(OC)cc(OC(=O)C(C)(C)C)c1.O=PO.
What is the InChIKey of butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid?
The InChIKey is GSEQNXORJAZUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4.C4H10.HO2P/c1-14(2,3)13(15)18-12-7-10(9-16-4)6-11(8-12)17-5;1-3-4-2;1-3-2/h6-8H,9H2,1-5H3;3-4H2,1-2H3;(H,1,2).
What are the key properties of butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid?
butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid has a molecular weight of 374.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[3-methoxy-5-(methoxymethyl)phenyl] 2,2-dimethylpropanoate;phosphenous acid is sourced from PubChem (CID 67818398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).