1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate

C17H30O4 — CID 66983925

IUPAC1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCCCC
InChIInChI=1S/C17H30O4/c1-3-5-9-13-21-17(19)15-11-8-7-10-14(15)16(18)20-12-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyMHLAFTPJAGNOOB-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.87
Rot. Bonds9

About 1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate

1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate (PubChem CID 66983925) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate
PubChem CID66983925
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCOC(=O)C1CCCCC1C(=O)OCCCC
InChIInChI=1S/C17H30O4/c1-3-5-9-13-21-17(19)15-11-8-7-10-14(15)16(18)20-12-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyMHLAFTPJAGNOOB-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.87
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-pentyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate (CID 66983925) is 1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate is CCCCCOC(=O)C1CCCCC1C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate?
The InChIKey is MHLAFTPJAGNOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-5-9-13-21-17(19)15-11-8-7-10-14(15)16(18)20-12-6-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate?
1-O-butyl 2-O-pentyl cyclohexane-1,2-dicarboxylate has a molecular weight of 298.42 g/mol, XLogP of 3.87, 9 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-pentyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66983925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).