2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid

C21H38O4 — CID 150703705

IUPAC2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)CCCCCCC1C(C(=O)O)CCCC1(CC(C)C)C(=O)O
InChIInChI=1S/C21H38O4/c1-15(2)10-7-5-6-8-12-18-17(19(22)23)11-9-13-21(18,20(24)25)14-16(3)4/h15-18H,5-14H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyJMKLYWZFJARUPN-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.60
Rot. Bonds11

About 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid

2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 150703705) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID150703705
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)CCCCCCC1C(C(=O)O)CCCC1(CC(C)C)C(=O)O
InChIInChI=1S/C21H38O4/c1-15(2)10-7-5-6-8-12-18-17(19(22)23)11-9-13-21(18,20(24)25)14-16(3)4/h15-18H,5-14H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyJMKLYWZFJARUPN-UHFFFAOYSA-N
XLogP5.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid (CID 150703705) is 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid is CC(C)CCCCCCC1C(C(=O)O)CCCC1(CC(C)C)C(=O)O.
What is the InChIKey of 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is JMKLYWZFJARUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-15(2)10-7-5-6-8-12-18-17(19(22)23)11-9-13-21(18,20(24)25)14-16(3)4/h15-18H,5-14H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid?
2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 354.53 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 150703705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).