2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid

C21H40O4 — CID 87579638

IUPAC2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid
SMILESCCCCCCCC(C(=O)O)(C(C)C)C(CCC(C)C(=O)O)C(C)C
InChIInChI=1S/C21H40O4/c1-7-8-9-10-11-14-21(16(4)5,20(24)25)18(15(2)3)13-12-17(6)19(22)23/h15-18H,7-14H2,1-6H3,(H,22,23)(H,24,25)
InChIKeyKHUUEYIRARKNKL-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.85
Rot. Bonds14

About 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid

2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid (PubChem CID 87579638) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid.

Molecular Properties

Compound Name2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid
PubChem CID87579638
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid
SMILESCCCCCCCC(C(=O)O)(C(C)C)C(CCC(C)C(=O)O)C(C)C
InChIInChI=1S/C21H40O4/c1-7-8-9-10-11-14-21(16(4)5,20(24)25)18(15(2)3)13-12-17(6)19(22)23/h15-18H,7-14H2,1-6H3,(H,22,23)(H,24,25)
InChIKeyKHUUEYIRARKNKL-UHFFFAOYSA-N
XLogP5.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.85
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-2,3-di(propan-2-yl)nonanedioic acid
CID 87579641
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
calcium;hydride;2-methylhexanoic acid
CID 173227921
methanol;2-methylheptanoic acid
CID 174821979
2,11-dimethylhexadecanoic acid
CID 22251936
2,9,10-trimethyloctadecanoic acid
CID 14298664
2,5-dimethylhexadecanoic acid
CID 22251811
2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
CID 175431331
12-hydroxyheptadecane-1,1,1-tricarboxylic acid
CID 57104312
2-(4-butan-2-yl-3-methylundecan-4-yl)-5-methylhexanedioic acid
CID 87568911
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid?
The IUPAC name of 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid (CID 87579638) is 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid.
What is the SMILES notation for 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid?
The canonical SMILES for 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid is CCCCCCCC(C(=O)O)(C(C)C)C(CCC(C)C(=O)O)C(C)C.
What is the InChIKey of 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid?
The InChIKey is KHUUEYIRARKNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-7-8-9-10-11-14-21(16(4)5,20(24)25)18(15(2)3)13-12-17(6)19(22)23/h15-18H,7-14H2,1-6H3,(H,22,23)(H,24,25).
What are the key properties of 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid?
2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid has a molecular weight of 356.55 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-methyl-2,3-di(propan-2-yl)heptanedioic acid is sourced from PubChem (CID 87579638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).