7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate

C42H78O6 — CID 156758329

IUPAC7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate
SMILESCC(C)CCCCCCOC(=O)CCC1CC(CCC(=O)OCCCCCCC(C)C)CC(CCC(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C42H78O6/c1-34(2)19-13-7-10-16-28-46-40(43)25-22-37-31-38(23-26-41(44)47-29-17-11-8-14-20-35(3)4)33-39(32-37)24-27-42(45)48-30-18-12-9-15-21-36(5)6/h34-39H,7-33H2,1-6H3
InChIKeySLVOWZHSCLFEMV-UHFFFAOYSA-N
MW679.08 g/mol
LogP11.81
Rot. Bonds30

About 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate

7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate (PubChem CID 156758329) has the molecular formula C42H78O6 and a molecular weight of 679.08 g/mol. Its IUPAC name is 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate.

Molecular Properties

Compound Name7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate
PubChem CID156758329
Molecular FormulaC42H78O6
Molecular Weight679.08 g/mol
Exact Mass678.58
IUPAC Name7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate
SMILESCC(C)CCCCCCOC(=O)CCC1CC(CCC(=O)OCCCCCCC(C)C)CC(CCC(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C42H78O6/c1-34(2)19-13-7-10-16-28-46-40(43)25-22-37-31-38(23-26-41(44)47-29-17-11-8-14-20-35(3)4)33-39(32-37)24-27-42(45)48-30-18-12-9-15-21-36(5)6/h34-39H,7-33H2,1-6H3
InChIKeySLVOWZHSCLFEMV-UHFFFAOYSA-N
XLogP11.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.08
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate with MolForge

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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate?
The IUPAC name of 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate (CID 156758329) is 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate.
What is the SMILES notation for 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate?
The canonical SMILES for 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate is CC(C)CCCCCCOC(=O)CCC1CC(CCC(=O)OCCCCCCC(C)C)CC(CCC(=O)OCCCCCCC(C)C)C1.
What is the InChIKey of 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate?
The InChIKey is SLVOWZHSCLFEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O6/c1-34(2)19-13-7-10-16-28-46-40(43)25-22-37-31-38(23-26-41(44)47-29-17-11-8-14-20-35(3)4)33-39(32-37)24-27-42(45)48-30-18-12-9-15-21-36(5)6/h34-39H,7-33H2,1-6H3.
What are the key properties of 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate?
7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate has a molecular weight of 679.08 g/mol, XLogP of 11.81, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate is sourced from PubChem (CID 156758329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).