(2-methyl-2-octyldodecyl) acetate

C23H46O2 — CID 138503914

IUPAC(2-methyl-2-octyldodecyl) acetate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)COC(C)=O
InChIInChI=1S/C23H46O2/c1-5-7-9-11-13-14-16-18-20-23(4,21-25-22(3)24)19-17-15-12-10-8-6-2/h5-21H2,1-4H3
InChIKeyAWCUYFLQYCJFSI-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.84
Rot. Bonds18

About (2-methyl-2-octyldodecyl) acetate

(2-methyl-2-octyldodecyl) acetate (PubChem CID 138503914) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is (2-methyl-2-octyldodecyl) acetate.

Molecular Properties

Compound Name(2-methyl-2-octyldodecyl) acetate
PubChem CID138503914
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name(2-methyl-2-octyldodecyl) acetate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)COC(C)=O
InChIInChI=1S/C23H46O2/c1-5-7-9-11-13-14-16-18-20-23(4,21-25-22(3)24)19-17-15-12-10-8-6-2/h5-21H2,1-4H3
InChIKeyAWCUYFLQYCJFSI-UHFFFAOYSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.84
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

(2-ethyl-2-methylhexyl) acetate
CID 90020501
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-methyl-2-octyldodecyl) pentanoate
CID 138503854
[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
CID 138505726
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
(4-hexyl-4-methyl-2-oxodecyl) acetate
CID 138569199
(4-methyl-2-oxo-4-pentyldecyl) acetate
CID 155110045
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
(2-methyl-2-octyldodecyl) 4-ethylbenzoate
CID 138503945

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-octyldodecyl) acetate?
The IUPAC name of (2-methyl-2-octyldodecyl) acetate (CID 138503914) is (2-methyl-2-octyldodecyl) acetate.
What is the SMILES notation for (2-methyl-2-octyldodecyl) acetate?
The canonical SMILES for (2-methyl-2-octyldodecyl) acetate is CCCCCCCCCCC(C)(CCCCCCCC)COC(C)=O.
What is the InChIKey of (2-methyl-2-octyldodecyl) acetate?
The InChIKey is AWCUYFLQYCJFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-5-7-9-11-13-14-16-18-20-23(4,21-25-22(3)24)19-17-15-12-10-8-6-2/h5-21H2,1-4H3.
What are the key properties of (2-methyl-2-octyldodecyl) acetate?
(2-methyl-2-octyldodecyl) acetate has a molecular weight of 354.62 g/mol, XLogP of 7.84, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-octyldodecyl) acetate is sourced from PubChem (CID 138503914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).