2,2-bis(6-methylheptyl)hexanedioic acid

C22H42O4 — CID 18785345

IUPAC2,2-bis(6-methylheptyl)hexanedioic acid
SMILESCC(C)CCCCCC(CCCCCC(C)C)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-18(2)12-7-5-9-15-22(21(25)26,17-11-14-20(23)24)16-10-6-8-13-19(3)4/h18-19H,5-17H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyNLDIKPYEHYRZBW-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.53
Rot. Bonds17

About 2,2-bis(6-methylheptyl)hexanedioic acid

2,2-bis(6-methylheptyl)hexanedioic acid (PubChem CID 18785345) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2,2-bis(6-methylheptyl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(6-methylheptyl)hexanedioic acid
PubChem CID18785345
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2,2-bis(6-methylheptyl)hexanedioic acid
SMILESCC(C)CCCCCC(CCCCCC(C)C)(CCCC(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-18(2)12-7-5-9-15-22(21(25)26,17-11-14-20(23)24)16-10-6-8-13-19(3)4/h18-19H,5-17H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyNLDIKPYEHYRZBW-UHFFFAOYSA-N
XLogP6.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.53
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(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
CID 122455200
2,2-diethyl-8-methylnonanoic acid
CID 162011616
16-methylheptadecanoic acid
CID 87200881
7,7,14-trimethylpentadecanoic acid
CID 91490028
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
cerium;bis(7,7-dimethyloctanoic acid);8-methylnonanoic acid
CID 170846310
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645
cobalt;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 170845954
cobalt;7,7-dimethyloctanoic acid;7-methyloctanoic acid
CID 170845955

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(6-methylheptyl)hexanedioic acid?
The IUPAC name of 2,2-bis(6-methylheptyl)hexanedioic acid (CID 18785345) is 2,2-bis(6-methylheptyl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(6-methylheptyl)hexanedioic acid?
The canonical SMILES for 2,2-bis(6-methylheptyl)hexanedioic acid is CC(C)CCCCCC(CCCCCC(C)C)(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(6-methylheptyl)hexanedioic acid?
The InChIKey is NLDIKPYEHYRZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-18(2)12-7-5-9-15-22(21(25)26,17-11-14-20(23)24)16-10-6-8-13-19(3)4/h18-19H,5-17H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2,2-bis(6-methylheptyl)hexanedioic acid?
2,2-bis(6-methylheptyl)hexanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.53, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6-methylheptyl)hexanedioic acid is sourced from PubChem (CID 18785345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).