2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate

C18H32O4 — CID 66983826

IUPAC2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-5-6-7-10-13-21-16(19)14-11-8-9-12-15(14)17(20)22-18(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyNHNRCMVUWOGONU-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.26
Rot. Bonds7

About 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate

2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate (PubChem CID 66983826) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
PubChem CID66983826
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-5-6-7-10-13-21-16(19)14-11-8-9-12-15(14)17(20)22-18(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyNHNRCMVUWOGONU-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate (CID 66983826) is 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate is CCCCCCOC(=O)C1CCCCC1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate?
The InChIKey is NHNRCMVUWOGONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-6-7-10-13-21-16(19)14-11-8-9-12-15(14)17(20)22-18(2,3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate?
2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate has a molecular weight of 312.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-hexyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).