3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate

C17H30O4 — CID 66984581

IUPAC3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCOC(=O)C1CCCC(C(=O)OCCCC)C1
InChIInChI=1S/C17H30O4/c1-3-5-7-12-21-17(19)15-10-8-9-14(13-15)16(18)20-11-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyOHHFQTCFZSOKQX-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.87
Rot. Bonds9

About 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate

3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate (PubChem CID 66984581) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
PubChem CID66984581
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCOC(=O)C1CCCC(C(=O)OCCCC)C1
InChIInChI=1S/C17H30O4/c1-3-5-7-12-21-17(19)15-10-8-9-14(13-15)16(18)20-11-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyOHHFQTCFZSOKQX-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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Related Compounds

3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66983681
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate (CID 66984581) is 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate is CCCCCOC(=O)C1CCCC(C(=O)OCCCC)C1.
What is the InChIKey of 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate?
The InChIKey is OHHFQTCFZSOKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-5-7-12-21-17(19)15-10-8-9-14(13-15)16(18)20-11-6-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate?
3-O-butyl 1-O-pentyl cyclohexane-1,3-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 3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66984581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).