2-heptyl-2,3-di(propan-2-yl)nonanedioic acid

C22H42O4 — CID 87579641

IUPAC2-heptyl-2,3-di(propan-2-yl)nonanedioic acid
SMILESCCCCCCCC(C(=O)O)(C(C)C)C(CCCCCC(=O)O)C(C)C
InChIInChI=1S/C22H42O4/c1-6-7-8-9-13-16-22(18(4)5,21(25)26)19(17(2)3)14-11-10-12-15-20(23)24/h17-19H,6-16H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyMHUIVRRRPJKWTC-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.38
Rot. Bonds16

About 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid

2-heptyl-2,3-di(propan-2-yl)nonanedioic acid (PubChem CID 87579641) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid.

Molecular Properties

Compound Name2-heptyl-2,3-di(propan-2-yl)nonanedioic acid
PubChem CID87579641
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-heptyl-2,3-di(propan-2-yl)nonanedioic acid
SMILESCCCCCCCC(C(=O)O)(C(C)C)C(CCCCCC(=O)O)C(C)C
InChIInChI=1S/C22H42O4/c1-6-7-8-9-13-16-22(18(4)5,21(25)26)19(17(2)3)14-11-10-12-15-20(23)24/h17-19H,6-16H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyMHUIVRRRPJKWTC-UHFFFAOYSA-N
XLogP6.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.38
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-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid
CID 87579638
2,2-di(pentan-3-yl)nonanedioic acid
CID 87682072
2,2-dioctyl-4-propan-2-ylhexadecanedioic acid
CID 174745082
2,2-diheptyl-4-propan-2-ylhexadecanedioic acid
CID 174745219
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
9-methylhexadecanoic acid
CID 5312299
(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
12-methylicosanoic acid
CID 15736271

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid?
The IUPAC name of 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid (CID 87579641) is 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid.
What is the SMILES notation for 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid?
The canonical SMILES for 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid is CCCCCCCC(C(=O)O)(C(C)C)C(CCCCCC(=O)O)C(C)C.
What is the InChIKey of 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid?
The InChIKey is MHUIVRRRPJKWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-6-7-8-9-13-16-22(18(4)5,21(25)26)19(17(2)3)14-11-10-12-15-20(23)24/h17-19H,6-16H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid?
2-heptyl-2,3-di(propan-2-yl)nonanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.38, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2,3-di(propan-2-yl)nonanedioic acid is sourced from PubChem (CID 87579641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).