(2-methyl-2-octyldodecyl) 4-ethylbenzoate

C30H52O2 — CID 138503945

IUPAC(2-methyl-2-octyldodecyl) 4-ethylbenzoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)COC(=O)c1ccc(CC)cc1
InChIInChI=1S/C30H52O2/c1-5-8-10-12-14-15-17-19-25-30(4,24-18-16-13-11-9-6-2)26-32-29(31)28-22-20-27(7-3)21-23-28/h20-23H,5-19,24-26H2,1-4H3
InChIKeyMQDIZNGJGQWDDM-UHFFFAOYSA-N
MW444.74 g/mol
LogP9.69
Rot. Bonds20

About (2-methyl-2-octyldodecyl) 4-ethylbenzoate

(2-methyl-2-octyldodecyl) 4-ethylbenzoate (PubChem CID 138503945) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (2-methyl-2-octyldodecyl) 4-ethylbenzoate.

Molecular Properties

Compound Name(2-methyl-2-octyldodecyl) 4-ethylbenzoate
PubChem CID138503945
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(2-methyl-2-octyldodecyl) 4-ethylbenzoate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)COC(=O)c1ccc(CC)cc1
InChIInChI=1S/C30H52O2/c1-5-8-10-12-14-15-17-19-25-30(4,24-18-16-13-11-9-6-2)26-32-29(31)28-22-20-27(7-3)21-23-28/h20-23H,5-19,24-26H2,1-4H3
InChIKeyMQDIZNGJGQWDDM-UHFFFAOYSA-N
XLogP9.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 59.69
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-hexyl-2-methyldecyl) benzoate
CID 138503847
(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
CID 138503843
(2-methyl-2-octyldodecyl) acetate
CID 138503914
2-(4-ethylphenoxy)-2-methyloctanoic acid
CID 175308867
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ethyl 4-octylbenzoate
CID 19591720
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2-methyl-2-octyldodecyl) pentanoate
CID 138503854

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-octyldodecyl) 4-ethylbenzoate?
The IUPAC name of (2-methyl-2-octyldodecyl) 4-ethylbenzoate (CID 138503945) is (2-methyl-2-octyldodecyl) 4-ethylbenzoate.
What is the SMILES notation for (2-methyl-2-octyldodecyl) 4-ethylbenzoate?
The canonical SMILES for (2-methyl-2-octyldodecyl) 4-ethylbenzoate is CCCCCCCCCCC(C)(CCCCCCCC)COC(=O)c1ccc(CC)cc1.
What is the InChIKey of (2-methyl-2-octyldodecyl) 4-ethylbenzoate?
The InChIKey is MQDIZNGJGQWDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O2/c1-5-8-10-12-14-15-17-19-25-30(4,24-18-16-13-11-9-6-2)26-32-29(31)28-22-20-27(7-3)21-23-28/h20-23H,5-19,24-26H2,1-4H3.
What are the key properties of (2-methyl-2-octyldodecyl) 4-ethylbenzoate?
(2-methyl-2-octyldodecyl) 4-ethylbenzoate has a molecular weight of 444.74 g/mol, XLogP of 9.69, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-octyldodecyl) 4-ethylbenzoate is sourced from PubChem (CID 138503945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).