methyl 2-(3,4-dioctoxyphenyl)acetate

C25H42O4 — CID 22938281

IUPACmethyl 2-(3,4-dioctoxyphenyl)acetate
SMILESCCCCCCCCOc1ccc(CC(=O)OC)cc1OCCCCCCCC
InChIInChI=1S/C25H42O4/c1-4-6-8-10-12-14-18-28-23-17-16-22(21-25(26)27-3)20-24(23)29-19-15-13-11-9-7-5-2/h16-17,20H,4-15,18-19,21H2,1-3H3
InChIKeyIEFWASHMEBSFSL-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.88
Rot. Bonds18

About methyl 2-(3,4-dioctoxyphenyl)acetate

methyl 2-(3,4-dioctoxyphenyl)acetate (PubChem CID 22938281) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is methyl 2-(3,4-dioctoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dioctoxyphenyl)acetate
PubChem CID22938281
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Namemethyl 2-(3,4-dioctoxyphenyl)acetate
SMILESCCCCCCCCOc1ccc(CC(=O)OC)cc1OCCCCCCCC
InChIInChI=1S/C25H42O4/c1-4-6-8-10-12-14-18-28-23-17-16-22(21-25(26)27-3)20-24(23)29-19-15-13-11-9-7-5-2/h16-17,20H,4-15,18-19,21H2,1-3H3
InChIKeyIEFWASHMEBSFSL-UHFFFAOYSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(3,4-dioctoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
CID 19015065
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
1-(4-butoxy-3-ethoxyphenyl)butan-2-one
CID 82160747
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dioctoxyphenyl)acetate?
The IUPAC name of methyl 2-(3,4-dioctoxyphenyl)acetate (CID 22938281) is methyl 2-(3,4-dioctoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(3,4-dioctoxyphenyl)acetate?
The canonical SMILES for methyl 2-(3,4-dioctoxyphenyl)acetate is CCCCCCCCOc1ccc(CC(=O)OC)cc1OCCCCCCCC.
What is the InChIKey of methyl 2-(3,4-dioctoxyphenyl)acetate?
The InChIKey is IEFWASHMEBSFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-4-6-8-10-12-14-18-28-23-17-16-22(21-25(26)27-3)20-24(23)29-19-15-13-11-9-7-5-2/h16-17,20H,4-15,18-19,21H2,1-3H3.
What are the key properties of methyl 2-(3,4-dioctoxyphenyl)acetate?
methyl 2-(3,4-dioctoxyphenyl)acetate has a molecular weight of 406.61 g/mol, XLogP of 6.88, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dioctoxyphenyl)acetate is sourced from PubChem (CID 22938281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).