2-phenoxyethyl 3,7-dimethyloctanoate

C18H28O3 — CID 59236958

IUPAC2-phenoxyethyl 3,7-dimethyloctanoate
SMILESCC(C)CCCC(C)CC(=O)OCCOc1ccccc1
InChIInChI=1S/C18H28O3/c1-15(2)8-7-9-16(3)14-18(19)21-13-12-20-17-10-5-4-6-11-17/h4-6,10-11,15-16H,7-9,12-14H2,1-3H3
InChIKeyDPQRBKNTSDBGGG-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.46
Rot. Bonds10

About 2-phenoxyethyl 3,7-dimethyloctanoate

2-phenoxyethyl 3,7-dimethyloctanoate (PubChem CID 59236958) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-phenoxyethyl 3,7-dimethyloctanoate.

Molecular Properties

Compound Name2-phenoxyethyl 3,7-dimethyloctanoate
PubChem CID59236958
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-phenoxyethyl 3,7-dimethyloctanoate
SMILESCC(C)CCCC(C)CC(=O)OCCOc1ccccc1
InChIInChI=1S/C18H28O3/c1-15(2)8-7-9-16(3)14-18(19)21-13-12-20-17-10-5-4-6-11-17/h4-6,10-11,15-16H,7-9,12-14H2,1-3H3
InChIKeyDPQRBKNTSDBGGG-UHFFFAOYSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.46
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-phenoxyethyl 2-aminopropanoate
CID 61301873
2-phenoxyethyl 2-(methylamino)propanoate
CID 62638181
1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
2-phenoxyethyl 2-aminoacetate
CID 61302270
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
4-(3,7-dimethyloctanoyloxy)butyl 3,7,11,15-tetramethylhexadecanoate;ethyl 3,7,11,15-tetramethylhexadecanoate;[(E)-octadec-9-enyl] 3,7,11,15-tetramethylhexadecanoate;bis(phenyl 3,7,11,15-tetramethylhexadecanoate);[2-(3,7,11,15-tetramethylhexadecanoyloxy)phenyl] 3,7,11,15-tetramethylhexadecanoate;4-(3,7,11-trimethyldodecanoyloxy)butyl 3,7,11-trimethyldodecanoate
CID 159250960
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
phenyl 3-methylundecanoate
CID 175110466
ethoxybenzene;3-methylbutyl 2-phenylacetate
CID 174913465
4-(4-methylpentoxy)benzoic acid
CID 22645282
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3,7-dimethyloctanoate?
The IUPAC name of 2-phenoxyethyl 3,7-dimethyloctanoate (CID 59236958) is 2-phenoxyethyl 3,7-dimethyloctanoate.
What is the SMILES notation for 2-phenoxyethyl 3,7-dimethyloctanoate?
The canonical SMILES for 2-phenoxyethyl 3,7-dimethyloctanoate is CC(C)CCCC(C)CC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 3,7-dimethyloctanoate?
The InChIKey is DPQRBKNTSDBGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-15(2)8-7-9-16(3)14-18(19)21-13-12-20-17-10-5-4-6-11-17/h4-6,10-11,15-16H,7-9,12-14H2,1-3H3.
What are the key properties of 2-phenoxyethyl 3,7-dimethyloctanoate?
2-phenoxyethyl 3,7-dimethyloctanoate has a molecular weight of 292.42 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3,7-dimethyloctanoate is sourced from PubChem (CID 59236958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).