2,2-di(pentan-3-yl)nonanedioic acid

C19H36O4 — CID 87682072

IUPAC2,2-di(pentan-3-yl)nonanedioic acid
SMILESCCC(CC)C(CCCCCCC(=O)O)(C(=O)O)C(CC)CC
InChIInChI=1S/C19H36O4/c1-5-15(6-2)19(18(22)23,16(7-3)8-4)14-12-10-9-11-13-17(20)21/h15-16H,5-14H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYGIPFDONIPEHQO-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.36
Rot. Bonds14

About 2,2-di(pentan-3-yl)nonanedioic acid

2,2-di(pentan-3-yl)nonanedioic acid (PubChem CID 87682072) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 2,2-di(pentan-3-yl)nonanedioic acid.

Molecular Properties

Compound Name2,2-di(pentan-3-yl)nonanedioic acid
PubChem CID87682072
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2,2-di(pentan-3-yl)nonanedioic acid
SMILESCCC(CC)C(CCCCCCC(=O)O)(C(=O)O)C(CC)CC
InChIInChI=1S/C19H36O4/c1-5-15(6-2)19(18(22)23,16(7-3)8-4)14-12-10-9-11-13-17(20)21/h15-16H,5-14H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYGIPFDONIPEHQO-UHFFFAOYSA-N
XLogP5.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.36
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

2,2-bis(1-propanoyloxyethyl)heptanedioic acid
CID 87663447
2-heptyl-2,3-di(propan-2-yl)nonanedioic acid
CID 87579641
2,2-bis(2-ethylbutyl)dodecanedioic acid
CID 87567493
2,3-diethyl-2-methylhexadecanedioic acid
CID 174745246
2-(2-ethylbutyl)-2-methyldodecanedioic acid
CID 87569897
2,2-dimethylicosanedioic acid
CID 87760954
2,2-dimethyloctanedioic acid
CID 21225473
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686

Frequently Asked Questions

What is the IUPAC name of 2,2-di(pentan-3-yl)nonanedioic acid?
The IUPAC name of 2,2-di(pentan-3-yl)nonanedioic acid (CID 87682072) is 2,2-di(pentan-3-yl)nonanedioic acid.
What is the SMILES notation for 2,2-di(pentan-3-yl)nonanedioic acid?
The canonical SMILES for 2,2-di(pentan-3-yl)nonanedioic acid is CCC(CC)C(CCCCCCC(=O)O)(C(=O)O)C(CC)CC.
What is the InChIKey of 2,2-di(pentan-3-yl)nonanedioic acid?
The InChIKey is YGIPFDONIPEHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-15(6-2)19(18(22)23,16(7-3)8-4)14-12-10-9-11-13-17(20)21/h15-16H,5-14H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2,2-di(pentan-3-yl)nonanedioic acid?
2,2-di(pentan-3-yl)nonanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.36, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(pentan-3-yl)nonanedioic acid is sourced from PubChem (CID 87682072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).