2-propan-2-ylheptadecanedioic acid;dihydrochloride

C20H40Cl2O4 — CID 89462936

IUPAC2-propan-2-ylheptadecanedioic acid;dihydrochloride
SMILESCC(C)C(CCCCCCCCCCCCCCC(=O)O)C(=O)O.Cl.Cl
InChIInChI=1S/C20H38O4.2ClH/c1-17(2)18(20(23)24)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(21)22;;/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24);2*1H
InChIKeyWAGGYGGBJIXVDK-UHFFFAOYSA-N
MW415.44 g/mol
LogP6.73
Rot. Bonds17

About 2-propan-2-ylheptadecanedioic acid;dihydrochloride

2-propan-2-ylheptadecanedioic acid;dihydrochloride (PubChem CID 89462936) has the molecular formula C20H40Cl2O4 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-propan-2-ylheptadecanedioic acid;dihydrochloride.

Molecular Properties

Compound Name2-propan-2-ylheptadecanedioic acid;dihydrochloride
PubChem CID89462936
Molecular FormulaC20H40Cl2O4
Molecular Weight415.44 g/mol
Exact Mass414.23
IUPAC Name2-propan-2-ylheptadecanedioic acid;dihydrochloride
SMILESCC(C)C(CCCCCCCCCCCCCCC(=O)O)C(=O)O.Cl.Cl
InChIInChI=1S/C20H38O4.2ClH/c1-17(2)18(20(23)24)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(21)22;;/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24);2*1H
InChIKeyWAGGYGGBJIXVDK-UHFFFAOYSA-N
XLogP6.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
2-butan-2-yloctanedioic acid
CID 54043997
16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
CID 89462751
20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
CID 89462417
13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
CID 89463014
2-methylhenicosanedioic acid
CID 21286141
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
2-tert-butylicosanedioic acid
CID 138542827
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
2,3-bis(3-methylbutyl)nonanedioic acid
CID 174876794

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylheptadecanedioic acid;dihydrochloride?
The IUPAC name of 2-propan-2-ylheptadecanedioic acid;dihydrochloride (CID 89462936) is 2-propan-2-ylheptadecanedioic acid;dihydrochloride.
What is the SMILES notation for 2-propan-2-ylheptadecanedioic acid;dihydrochloride?
The canonical SMILES for 2-propan-2-ylheptadecanedioic acid;dihydrochloride is CC(C)C(CCCCCCCCCCCCCCC(=O)O)C(=O)O.Cl.Cl.
What is the InChIKey of 2-propan-2-ylheptadecanedioic acid;dihydrochloride?
The InChIKey is WAGGYGGBJIXVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4.2ClH/c1-17(2)18(20(23)24)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(21)22;;/h17-18H,3-16H2,1-2H3,(H,21,22)(H,23,24);2*1H.
What are the key properties of 2-propan-2-ylheptadecanedioic acid;dihydrochloride?
2-propan-2-ylheptadecanedioic acid;dihydrochloride has a molecular weight of 415.44 g/mol, XLogP of 6.73, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylheptadecanedioic acid;dihydrochloride is sourced from PubChem (CID 89462936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).