2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid

C25H58O10P2 — CID 159512974

IUPAC2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid
SMILESCC(C)CCCCCCCC(O)(CCCCCCCC(C)C)C(CO)(CO)CO.OP(O)O.OP(O)O
InChIInChI=1S/C25H52O4.2H3O3P/c1-22(2)15-11-7-5-9-13-17-25(29,24(19-26,20-27)21-28)18-14-10-6-8-12-16-23(3)4;2*1-4(2)3/h22-23,26-29H,5-21H2,1-4H3;2*1-3H
InChIKeyMAVHGXWMRMSRFY-UHFFFAOYSA-N
MW580.68 g/mol
LogP3.83
Rot. Bonds20

About 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid

2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid (PubChem CID 159512974) has the molecular formula C25H58O10P2 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid
PubChem CID159512974
Molecular FormulaC25H58O10P2
Molecular Weight580.68 g/mol
Exact Mass580.35
IUPAC Name2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid
SMILESCC(C)CCCCCCCC(O)(CCCCCCCC(C)C)C(CO)(CO)CO.OP(O)O.OP(O)O
InChIInChI=1S/C25H52O4.2H3O3P/c1-22(2)15-11-7-5-9-13-17-25(29,24(19-26,20-27)21-28)18-14-10-6-8-12-16-23(3)4;2*1-4(2)3/h22-23,26-29H,5-21H2,1-4H3;2*1-3H
InChIKeyMAVHGXWMRMSRFY-UHFFFAOYSA-N
XLogP3.83
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 53.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-2-sulfanylnonane-1,2-diol
CID 141006655
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
CID 159964077
6-methyl-2-(2-methylpropyl)heptane-1,2-diol
CID 171442388
10-methyl-4-propylundecan-4-ol
CID 156689332
2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158240195
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite
CID 141190612
2-butyltetradecane-1,2-diol
CID 88924076
alumane;6-methylheptan-1-ol
CID 174615736
tris(7-methyloctyl)phosphane
CID 141083422
CID 172760633
CID 172760633

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid?
The IUPAC name of 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid (CID 159512974) is 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid is CC(C)CCCCCCCC(O)(CCCCCCCC(C)C)C(CO)(CO)CO.OP(O)O.OP(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid?
The InChIKey is MAVHGXWMRMSRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O4.2H3O3P/c1-22(2)15-11-7-5-9-13-17-25(29,24(19-26,20-27)21-28)18-14-10-6-8-12-16-23(3)4;2*1-4(2)3/h22-23,26-29H,5-21H2,1-4H3;2*1-3H.
What are the key properties of 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid?
2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid has a molecular weight of 580.68 g/mol, XLogP of 3.83, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-11-methyl-3-(8-methylnonyl)dodecane-1,3-diol;phosphorous acid is sourced from PubChem (CID 159512974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).