3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate

C19H34O4 — CID 66983795

IUPAC3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCCC(CCC)COC(=O)C1CCCC(C(=O)OC)C1
InChIInChI=1S/C19H34O4/c1-4-6-7-10-15(9-5-2)14-23-19(21)17-12-8-11-16(13-17)18(20)22-3/h15-17H,4-14H2,1-3H3
InChIKeyFGFJPVYHCRXSCX-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.51
Rot. Bonds10

About 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate

3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate (PubChem CID 66983795) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
PubChem CID66983795
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCCC(CCC)COC(=O)C1CCCC(C(=O)OC)C1
InChIInChI=1S/C19H34O4/c1-4-6-7-10-15(9-5-2)14-23-19(21)17-12-8-11-16(13-17)18(20)22-3/h15-17H,4-14H2,1-3H3
InChIKeyFGFJPVYHCRXSCX-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.51
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-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
3-O-(9-methyldecyl) 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66984372
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386856
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983427
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66983681
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-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 90773254

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate (CID 66983795) is 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate is CCCCCC(CCC)COC(=O)C1CCCC(C(=O)OC)C1.
What is the InChIKey of 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is FGFJPVYHCRXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-6-7-10-15(9-5-2)14-23-19(21)17-12-8-11-16(13-17)18(20)22-3/h15-17H,4-14H2,1-3H3.
What are the key properties of 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate?
3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 326.48 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66983795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).