6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate

C25H46O4 — CID 140520789

IUPAC6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCC(C)CCCCCOC(=O)CC1CCCCC1C(=O)OCCCCCC(C)C
InChIInChI=1S/C25H46O4/c1-20(2)13-7-5-11-17-28-24(26)19-22-15-9-10-16-23(22)25(27)29-18-12-6-8-14-21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyDYNLWRREMLYKFW-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.70
Rot. Bonds15

About 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate

6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 140520789) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID140520789
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCC(C)CCCCCOC(=O)CC1CCCCC1C(=O)OCCCCCC(C)C
InChIInChI=1S/C25H46O4/c1-20(2)13-7-5-11-17-28-24(26)19-22-15-9-10-16-23(22)25(27)29-18-12-6-8-14-21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyDYNLWRREMLYKFW-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.70
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

1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate (CID 140520789) is 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate is CC(C)CCCCCOC(=O)CC1CCCCC1C(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is DYNLWRREMLYKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-20(2)13-7-5-11-17-28-24(26)19-22-15-9-10-16-23(22)25(27)29-18-12-6-8-14-21(3)4/h20-23H,5-19H2,1-4H3.
What are the key properties of 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate?
6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 410.64 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140520789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).