2,2-di(heptan-4-yl)propanedioic acid

C17H32O4 — CID 91100527

IUPAC2,2-di(heptan-4-yl)propanedioic acid
SMILESCCCC(CCC)C(C(=O)O)(C(=O)O)C(CCC)CCC
InChIInChI=1S/C17H32O4/c1-5-9-13(10-6-2)17(15(18)19,16(20)21)14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyIMGMLSSTPYGFBA-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.57
Rot. Bonds12

About 2,2-di(heptan-4-yl)propanedioic acid

2,2-di(heptan-4-yl)propanedioic acid (PubChem CID 91100527) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2,2-di(heptan-4-yl)propanedioic acid.

Molecular Properties

Compound Name2,2-di(heptan-4-yl)propanedioic acid
PubChem CID91100527
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name2,2-di(heptan-4-yl)propanedioic acid
SMILESCCCC(CCC)C(C(=O)O)(C(=O)O)C(CCC)CCC
InChIInChI=1S/C17H32O4/c1-5-9-13(10-6-2)17(15(18)19,16(20)21)14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyIMGMLSSTPYGFBA-UHFFFAOYSA-N
XLogP4.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2,2-difluorohexanoic acid
CID 53443924
2-(2-tert-butylpentyl)propanedioic acid
CID 175225037
2-hydroxypentane-1,1,1-tricarboxylic acid
CID 175083274
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
2-ethylsilyl-2-heptyl-3-propyldecanoic acid
CID 150745199
2-heptyl-2-methylsilyl-3-propyldecanoic acid
CID 151441556
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936
4,8-bis(trifluoromethyl)undecan-6-one
CID 174927526
3-oxo-2,2-di(propan-2-yl)hexanoic acid
CID 173314036
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831

Frequently Asked Questions

What is the IUPAC name of 2,2-di(heptan-4-yl)propanedioic acid?
The IUPAC name of 2,2-di(heptan-4-yl)propanedioic acid (CID 91100527) is 2,2-di(heptan-4-yl)propanedioic acid.
What is the SMILES notation for 2,2-di(heptan-4-yl)propanedioic acid?
The canonical SMILES for 2,2-di(heptan-4-yl)propanedioic acid is CCCC(CCC)C(C(=O)O)(C(=O)O)C(CCC)CCC.
What is the InChIKey of 2,2-di(heptan-4-yl)propanedioic acid?
The InChIKey is IMGMLSSTPYGFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-9-13(10-6-2)17(15(18)19,16(20)21)14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2,2-di(heptan-4-yl)propanedioic acid?
2,2-di(heptan-4-yl)propanedioic acid has a molecular weight of 300.44 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(heptan-4-yl)propanedioic acid is sourced from PubChem (CID 91100527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).