2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)

C45H92O6 — CID 121387968

IUPAC2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)
SMILESCC(C)(CO)CO.CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C20H40O2.C5H12O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-5(2,3-6)4-7/h2*2-19H2,1H3,(H,21,22);6-7H,3-4H2,1-2H3
InChIKeyJITVMHNAVSIHNI-UHFFFAOYSA-N
MW729.22 g/mol
LogP14.22
Rot. Bonds38

About 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)

2,2-dimethylpropane-1,3-diol;bis(icosanoic acid) (PubChem CID 121387968) has the molecular formula C45H92O6 and a molecular weight of 729.22 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid).

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)
PubChem CID121387968
Molecular FormulaC45H92O6
Molecular Weight729.22 g/mol
Exact Mass728.69
IUPAC Name2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)
SMILESCC(C)(CO)CO.CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C20H40O2.C5H12O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-5(2,3-6)4-7/h2*2-19H2,1H3,(H,21,22);6-7H,3-4H2,1-2H3
InChIKeyJITVMHNAVSIHNI-UHFFFAOYSA-N
XLogP14.22
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.22
LogP ≤ 514.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;2,2-dimethylpropane-1,3-diol
CID 87288017
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid) (CID 121387968) is 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid).
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid) is CC(C)(CO)CO.CCCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)?
The InChIKey is JITVMHNAVSIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H40O2.C5H12O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-5(2,3-6)4-7/h2*2-19H2,1H3,(H,21,22);6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid)?
2,2-dimethylpropane-1,3-diol;bis(icosanoic acid) has a molecular weight of 729.22 g/mol, XLogP of 14.22, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;bis(icosanoic acid) is sourced from PubChem (CID 121387968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).