2-cyclohexyl-2-hexylhexanedioic acid

C18H32O4 — CID 66598737

IUPAC2-cyclohexyl-2-hexylhexanedioic acid
SMILESCCCCCCC(CCCC(=O)O)(C(=O)O)C1CCCCC1
InChIInChI=1S/C18H32O4/c1-2-3-4-8-13-18(17(21)22,14-9-12-16(19)20)15-10-6-5-7-11-15/h15H,2-14H2,1H3,(H,19,20)(H,21,22)
InChIKeyJCZWSBFREPCATE-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.86
Rot. Bonds11

About 2-cyclohexyl-2-hexylhexanedioic acid

2-cyclohexyl-2-hexylhexanedioic acid (PubChem CID 66598737) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-cyclohexyl-2-hexylhexanedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-hexylhexanedioic acid
PubChem CID66598737
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-cyclohexyl-2-hexylhexanedioic acid
SMILESCCCCCCC(CCCC(=O)O)(C(=O)O)C1CCCCC1
InChIInChI=1S/C18H32O4/c1-2-3-4-8-13-18(17(21)22,14-9-12-16(19)20)15-10-6-5-7-11-15/h15H,2-14H2,1H3,(H,19,20)(H,21,22)
InChIKeyJCZWSBFREPCATE-UHFFFAOYSA-N
XLogP4.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.86
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-di(cyclododecyl)dodecanedioic acid
CID 121470791
2-cyclopentyl-2-methyldecanoic acid
CID 175087816
tris(cyclododecanol);hexadecanoic acid
CID 175985554
azane;cyclohexylcyclohexane;dodecanoic acid
CID 173305260
2-(aminomethyl)-2-cycloheptylpentanoic acid
CID 106488140
N-cyclohexyl-N-methylcyclohexanamine;hexanoic acid
CID 173099176
2,2-dipentylhexanedioic acid
CID 87342784
CID 6382703
CID 6382703
bis(octadecanoic acid);hydrochloride
CID 172774464
2,2-di(docosyl)nonanedioic acid
CID 88541334
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-hexylhexanedioic acid?
The IUPAC name of 2-cyclohexyl-2-hexylhexanedioic acid (CID 66598737) is 2-cyclohexyl-2-hexylhexanedioic acid.
What is the SMILES notation for 2-cyclohexyl-2-hexylhexanedioic acid?
The canonical SMILES for 2-cyclohexyl-2-hexylhexanedioic acid is CCCCCCC(CCCC(=O)O)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-hexylhexanedioic acid?
The InChIKey is JCZWSBFREPCATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-8-13-18(17(21)22,14-9-12-16(19)20)15-10-6-5-7-11-15/h15H,2-14H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-cyclohexyl-2-hexylhexanedioic acid?
2-cyclohexyl-2-hexylhexanedioic acid has a molecular weight of 312.45 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-hexylhexanedioic acid is sourced from PubChem (CID 66598737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).