1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid

C16H32O10P2 — CID 158344892

IUPAC1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid
SMILESCCCCc1cc(C)ccc1C(O)C(CO)(CO)CO.OP(O)O.OP(O)O
InChIInChI=1S/C16H26O4.2H3O3P/c1-3-4-5-13-8-12(2)6-7-14(13)15(20)16(9-17,10-18)11-19;2*1-4(2)3/h6-8,15,17-20H,3-5,9-11H2,1-2H3;2*1-3H
InChIKeyGRPLVFKZMKMBEX-UHFFFAOYSA-N
MW446.37 g/mol
LogP-0.29
Rot. Bonds8

About 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid

1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid (PubChem CID 158344892) has the molecular formula C16H32O10P2 and a molecular weight of 446.37 g/mol. Its IUPAC name is 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid.

Molecular Properties

Compound Name1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid
PubChem CID158344892
Molecular FormulaC16H32O10P2
Molecular Weight446.37 g/mol
Exact Mass446.15
IUPAC Name1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid
SMILESCCCCc1cc(C)ccc1C(O)C(CO)(CO)CO.OP(O)O.OP(O)O
InChIInChI=1S/C16H26O4.2H3O3P/c1-3-4-5-13-8-12(2)6-7-14(13)15(20)16(9-17,10-18)11-19;2*1-4(2)3/h6-8,15,17-20H,3-5,9-11H2,1-2H3;2*1-3H
InChIKeyGRPLVFKZMKMBEX-UHFFFAOYSA-N
XLogP-0.29
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 5-0.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158149561
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 158251127
2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937
1-[2-(2-hydroxyethyl)-4-methylphenyl]ethanol
CID 23401794
1-(2-ethyl-4-methylphenyl)butan-1-ol
CID 167052415
1-(2-fluoro-4-methylphenyl)pentan-1-ol
CID 115783255
N-[(2-butyl-4-methylphenyl)methyl]ethanamine
CID 106659184
2-[2-(3-chloropropyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 118814212
(4-butylphenyl)-(2,4-dimethylphenyl)methanol
CID 63426615
2-butyl-5-methylbenzenethiol
CID 126697745
1,4-dibutyl-2,5-bis[4-(2-ethyl-4-methylphenyl)phenyl]benzene
CID 155761642
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593

Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid?
The IUPAC name of 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid (CID 158344892) is 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid.
What is the SMILES notation for 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid?
The canonical SMILES for 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid is CCCCc1cc(C)ccc1C(O)C(CO)(CO)CO.OP(O)O.OP(O)O.
What is the InChIKey of 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid?
The InChIKey is GRPLVFKZMKMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.2H3O3P/c1-3-4-5-13-8-12(2)6-7-14(13)15(20)16(9-17,10-18)11-19;2*1-4(2)3/h6-8,15,17-20H,3-5,9-11H2,1-2H3;2*1-3H.
What are the key properties of 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid?
1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid has a molecular weight of 446.37 g/mol, XLogP of -0.29, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid is sourced from PubChem (CID 158344892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).