methyl 3-dodecyl-3-methylpentadecanoate

C29H58O2 — CID 175183210

IUPACmethyl 3-dodecyl-3-methylpentadecanoate
SMILESCCCCCCCCCCCCC(C)(CCCCCCCCCCCC)CC(=O)OC
InChIInChI=1S/C29H58O2/c1-5-7-9-11-13-15-17-19-21-23-25-29(3,27-28(30)31-4)26-24-22-20-18-16-14-12-10-8-6-2/h5-27H2,1-4H3
InChIKeyGGGSWDUNIDBGAY-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.18
Rot. Bonds24

About methyl 3-dodecyl-3-methylpentadecanoate

methyl 3-dodecyl-3-methylpentadecanoate (PubChem CID 175183210) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is methyl 3-dodecyl-3-methylpentadecanoate.

Molecular Properties

Compound Namemethyl 3-dodecyl-3-methylpentadecanoate
PubChem CID175183210
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Namemethyl 3-dodecyl-3-methylpentadecanoate
SMILESCCCCCCCCCCCCC(C)(CCCCCCCCCCCC)CC(=O)OC
InChIInChI=1S/C29H58O2/c1-5-7-9-11-13-15-17-19-21-23-25-29(3,27-28(30)31-4)26-24-22-20-18-16-14-12-10-8-6-2/h5-27H2,1-4H3
InChIKeyGGGSWDUNIDBGAY-UHFFFAOYSA-N
XLogP10.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.18
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

methyl 3,3-dimethylhenicosanoate
CID 575395
tetradecanoyl 3-hexyl-3-methyltridecanoate
CID 174925104
methyl 3-(ethylamino)-3-methyldecanoate
CID 65234959
methyl 5,5-dimethylundecanoate
CID 138647692
(4-hexyl-4-methyl-2-oxodecyl) acetate
CID 138569199
(4-methyl-2-oxo-4-pentyldecyl) acetate
CID 155110045
13-methyl-13-octylhentriacontane
CID 173152457
11-methyl-11-nonylhenicosane
CID 19690388
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814

Frequently Asked Questions

What is the IUPAC name of methyl 3-dodecyl-3-methylpentadecanoate?
The IUPAC name of methyl 3-dodecyl-3-methylpentadecanoate (CID 175183210) is methyl 3-dodecyl-3-methylpentadecanoate.
What is the SMILES notation for methyl 3-dodecyl-3-methylpentadecanoate?
The canonical SMILES for methyl 3-dodecyl-3-methylpentadecanoate is CCCCCCCCCCCCC(C)(CCCCCCCCCCCC)CC(=O)OC.
What is the InChIKey of methyl 3-dodecyl-3-methylpentadecanoate?
The InChIKey is GGGSWDUNIDBGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-5-7-9-11-13-15-17-19-21-23-25-29(3,27-28(30)31-4)26-24-22-20-18-16-14-12-10-8-6-2/h5-27H2,1-4H3.
What are the key properties of methyl 3-dodecyl-3-methylpentadecanoate?
methyl 3-dodecyl-3-methylpentadecanoate has a molecular weight of 438.78 g/mol, XLogP of 10.18, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-dodecyl-3-methylpentadecanoate is sourced from PubChem (CID 175183210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).