methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate

C24H40O3 — CID 166739782

IUPACmethyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate
SMILESCCCCCCCC(CCCOc1c(C)cccc1C)C(C)CC(=O)OC
InChIInChI=1S/C24H40O3/c1-6-7-8-9-10-15-22(21(4)18-23(25)26-5)16-12-17-27-24-19(2)13-11-14-20(24)3/h11,13-14,21-22H,6-10,12,15-18H2,1-5H3
InChIKeyVWAOVOCBMPEWPG-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.64
Rot. Bonds14

About methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate

methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate (PubChem CID 166739782) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate
PubChem CID166739782
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Namemethyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate
SMILESCCCCCCCC(CCCOc1c(C)cccc1C)C(C)CC(=O)OC
InChIInChI=1S/C24H40O3/c1-6-7-8-9-10-15-22(21(4)18-23(25)26-5)16-12-17-27-24-19(2)13-11-14-20(24)3/h11,13-14,21-22H,6-10,12,15-18H2,1-5H3
InChIKeyVWAOVOCBMPEWPG-UHFFFAOYSA-N
XLogP6.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-1,3-dimethylbenzene
CID 83057478
methyl 10-butan-2-yloctadecanoate
CID 132527304
2-heptoxy-3-methylbenzoic acid
CID 54560597
methyl 3-methylnonadecanoate
CID 71374081
methyl 3-phenylundecanoate
CID 608715
6-(2,6-dimethylphenoxy)hexan-3-ol
CID 106802636
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
methyl 3,6-dimethyltetracosanoate
CID 568165
1,3-dimethyl-2-propoxybenzene
CID 579040
propyl 3-(2,6-dimethylphenoxy)propanoate
CID 78862887
(2-decoxy-3-methylphenyl)methanol
CID 115956202
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate?
The IUPAC name of methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate (CID 166739782) is methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate.
What is the SMILES notation for methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate?
The canonical SMILES for methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate is CCCCCCCC(CCCOc1c(C)cccc1C)C(C)CC(=O)OC.
What is the InChIKey of methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate?
The InChIKey is VWAOVOCBMPEWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-6-7-8-9-10-15-22(21(4)18-23(25)26-5)16-12-17-27-24-19(2)13-11-14-20(24)3/h11,13-14,21-22H,6-10,12,15-18H2,1-5H3.
What are the key properties of methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate?
methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate has a molecular weight of 376.58 g/mol, XLogP of 6.64, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,6-dimethylphenoxy)propyl]-3-methylundecanoate is sourced from PubChem (CID 166739782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).