3,3-dimethyl-2-nonylpentanedioic acid

C16H30O4 — CID 87252473

IUPAC3,3-dimethyl-2-nonylpentanedioic acid
SMILESCCCCCCCCCC(C(=O)O)C(C)(C)CC(=O)O
InChIInChI=1S/C16H30O4/c1-4-5-6-7-8-9-10-11-13(15(19)20)16(2,3)12-14(17)18/h13H,4-12H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQNQWJXMHVXDLBR-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.33
Rot. Bonds12

About 3,3-dimethyl-2-nonylpentanedioic acid

3,3-dimethyl-2-nonylpentanedioic acid (PubChem CID 87252473) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 3,3-dimethyl-2-nonylpentanedioic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-nonylpentanedioic acid
PubChem CID87252473
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name3,3-dimethyl-2-nonylpentanedioic acid
SMILESCCCCCCCCCC(C(=O)O)C(C)(C)CC(=O)O
InChIInChI=1S/C16H30O4/c1-4-5-6-7-8-9-10-11-13(15(19)20)16(2,3)12-14(17)18/h13H,4-12H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQNQWJXMHVXDLBR-UHFFFAOYSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.33
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

6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid
CID 155215612
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2,2-dimethylpentane-1,3,5-tricarboxylic acid
CID 2802949
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2-(1,1-dichloropropyl)octanoic acid
CID 87667649
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2-octanoyloxypentadecane-1,2,3-tricarboxylic acid
CID 88541383
2-octanoyloxytricosane-1,2,3-tricarboxylic acid
CID 88540982
2-octanoyloxyheptadecane-1,2,3-tricarboxylic acid
CID 88541279
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-nonylpentanedioic acid?
The IUPAC name of 3,3-dimethyl-2-nonylpentanedioic acid (CID 87252473) is 3,3-dimethyl-2-nonylpentanedioic acid.
What is the SMILES notation for 3,3-dimethyl-2-nonylpentanedioic acid?
The canonical SMILES for 3,3-dimethyl-2-nonylpentanedioic acid is CCCCCCCCCC(C(=O)O)C(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-2-nonylpentanedioic acid?
The InChIKey is QNQWJXMHVXDLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-4-5-6-7-8-9-10-11-13(15(19)20)16(2,3)12-14(17)18/h13H,4-12H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3,3-dimethyl-2-nonylpentanedioic acid?
3,3-dimethyl-2-nonylpentanedioic acid has a molecular weight of 286.41 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-nonylpentanedioic acid is sourced from PubChem (CID 87252473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).