2,4-dimethylheptyl dodecanoate

C21H42O2 — CID 177339662

IUPAC2,4-dimethylheptyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)CC(C)CCC
InChIInChI=1S/C21H42O2/c1-5-7-8-9-10-11-12-13-14-16-21(22)23-18-20(4)17-19(3)15-6-2/h19-20H,5-18H2,1-4H3
InChIKeyNBGGZCWHARUOIU-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.91
Rot. Bonds16

About 2,4-dimethylheptyl dodecanoate

2,4-dimethylheptyl dodecanoate (PubChem CID 177339662) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2,4-dimethylheptyl dodecanoate.

Molecular Properties

Compound Name2,4-dimethylheptyl dodecanoate
PubChem CID177339662
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2,4-dimethylheptyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(C)CC(C)CCC
InChIInChI=1S/C21H42O2/c1-5-7-8-9-10-11-12-13-14-16-21(22)23-18-20(4)17-19(3)15-6-2/h19-20H,5-18H2,1-4H3
InChIKeyNBGGZCWHARUOIU-UHFFFAOYSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.91
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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Related Compounds

bis(2-methylpentyl) heptanedioate
CID 91718408
2-methylundecyl undecanoate
CID 71429255
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
bis(2-methylnonyl) butanedioate
CID 87342717
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
2-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxypentyl heptanoate
CID 19808030
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylheptyl dodecanoate?
The IUPAC name of 2,4-dimethylheptyl dodecanoate (CID 177339662) is 2,4-dimethylheptyl dodecanoate.
What is the SMILES notation for 2,4-dimethylheptyl dodecanoate?
The canonical SMILES for 2,4-dimethylheptyl dodecanoate is CCCCCCCCCCCC(=O)OCC(C)CC(C)CCC.
What is the InChIKey of 2,4-dimethylheptyl dodecanoate?
The InChIKey is NBGGZCWHARUOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-7-8-9-10-11-12-13-14-16-21(22)23-18-20(4)17-19(3)15-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 2,4-dimethylheptyl dodecanoate?
2,4-dimethylheptyl dodecanoate has a molecular weight of 326.57 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylheptyl dodecanoate is sourced from PubChem (CID 177339662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).