1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate

C18H24O4 — CID 6779

IUPAC1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3
InChIKeyBHKLONWXRPJNAE-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.13
Rot. Bonds6

About 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate

1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate (PubChem CID 6779) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate
PubChem CID6779
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3
InChIKeyBHKLONWXRPJNAE-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate (CID 6779) is 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1.
What is the InChIKey of 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate?
The InChIKey is BHKLONWXRPJNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3.
What are the key properties of 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate?
1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-cyclohexyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).