1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate

C17H30O4 — CID 66983681

IUPAC1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCOC(=O)C1CCCC(C(=O)OCC(C)C)C1
InChIInChI=1S/C17H30O4/c1-4-5-6-10-20-16(18)14-8-7-9-15(11-14)17(19)21-12-13(2)3/h13-15H,4-12H2,1-3H3
InChIKeyPTHRCDSWWHUKDJ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.73
Rot. Bonds8

About 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate

1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate (PubChem CID 66983681) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
PubChem CID66983681
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCOC(=O)C1CCCC(C(=O)OCC(C)C)C1
InChIInChI=1S/C17H30O4/c1-4-5-6-10-20-16(18)14-8-7-9-15(11-14)17(19)21-12-13(2)3/h13-15H,4-12H2,1-3H3
InChIKeyPTHRCDSWWHUKDJ-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.73
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-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365
3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
CID 90786566
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate (CID 66983681) is 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate is CCCCCOC(=O)C1CCCC(C(=O)OCC(C)C)C1.
What is the InChIKey of 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate?
The InChIKey is PTHRCDSWWHUKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-6-10-20-16(18)14-8-7-9-15(11-14)17(19)21-12-13(2)3/h13-15H,4-12H2,1-3H3.
What are the key properties of 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate?
1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate has a molecular weight of 298.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66983681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).