1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate

C29H54O4 — CID 90907344

IUPAC1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCC(C)C)C1
InChIInChI=1S/C29H54O4/c1-4-5-6-7-8-9-10-11-12-13-16-22-32-28(30)26-20-18-21-27(24-26)29(31)33-23-17-14-15-19-25(2)3/h25-27H,4-24H2,1-3H3
InChIKeyKFXRIGGPHYDHJM-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.41
Rot. Bonds20

About 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate

1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate (PubChem CID 90907344) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
PubChem CID90907344
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCC(C)C)C1
InChIInChI=1S/C29H54O4/c1-4-5-6-7-8-9-10-11-12-13-16-22-32-28(30)26-20-18-21-27(24-26)29(31)33-23-17-14-15-19-25(2)3/h25-27H,4-24H2,1-3H3
InChIKeyKFXRIGGPHYDHJM-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.41
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-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
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
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91407609

Frequently Asked Questions

What is the IUPAC name of 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate (CID 90907344) is 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate is CCCCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCCCC(C)C)C1.
What is the InChIKey of 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate?
The InChIKey is KFXRIGGPHYDHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-4-5-6-7-8-9-10-11-12-13-16-22-32-28(30)26-20-18-21-27(24-26)29(31)33-23-17-14-15-19-25(2)3/h25-27H,4-24H2,1-3H3.
What are the key properties of 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate?
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate has a molecular weight of 466.75 g/mol, XLogP of 8.41, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 90907344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).