[6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate

C27H54O2 — CID 44629799

IUPAC[6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)C(CCC(C)C)CCC(C)C
InChIInChI=1S/C27H54O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(28)29-25(6)26(21-19-23(2)3)22-20-24(4)5/h23-26H,7-22H2,1-6H3
InChIKeyJHAGSLRTFDBCLA-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.11
Rot. Bonds20

About [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate

[6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate (PubChem CID 44629799) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate
PubChem CID44629799
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name[6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)C(CCC(C)C)CCC(C)C
InChIInChI=1S/C27H54O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(28)29-25(6)26(21-19-23(2)3)22-20-24(4)5/h23-26H,7-22H2,1-6H3
InChIKeyJHAGSLRTFDBCLA-UHFFFAOYSA-N
XLogP9.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate?
The IUPAC name of [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate (CID 44629799) is [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate.
What is the SMILES notation for [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate?
The canonical SMILES for [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)C(CCC(C)C)CCC(C)C.
What is the InChIKey of [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate?
The InChIKey is JHAGSLRTFDBCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-27(28)29-25(6)26(21-19-23(2)3)22-20-24(4)5/h23-26H,7-22H2,1-6H3.
What are the key properties of [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate?
[6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate has a molecular weight of 410.73 g/mol, XLogP of 9.11, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(3-methylbutyl)heptan-2-yl] tetradecanoate is sourced from PubChem (CID 44629799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).