[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate

C36H62O6 — CID 142660411

IUPAC[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
SMILESCCCCCCCCCCCCOc1cc(COC(C)=O)c(OCCCCCCCCCCCC)cc1COC(C)=O
InChIInChI=1S/C36H62O6/c1-5-7-9-11-13-15-17-19-21-23-25-39-35-27-34(30-42-32(4)38)36(28-33(35)29-41-31(3)37)40-26-24-22-20-18-16-14-12-10-8-6-2/h27-28H,5-26,29-30H2,1-4H3
InChIKeyMZIZBUZEBHOERW-UHFFFAOYSA-N
MW590.89 g/mol
LogP10.41
Rot. Bonds28

About [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate

[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate (PubChem CID 142660411) has the molecular formula C36H62O6 and a molecular weight of 590.89 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
PubChem CID142660411
Molecular FormulaC36H62O6
Molecular Weight590.89 g/mol
Exact Mass590.45
IUPAC Name[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
SMILESCCCCCCCCCCCCOc1cc(COC(C)=O)c(OCCCCCCCCCCCC)cc1COC(C)=O
InChIInChI=1S/C36H62O6/c1-5-7-9-11-13-15-17-19-21-23-25-39-35-27-34(30-42-32(4)38)36(28-33(35)29-41-31(3)37)40-26-24-22-20-18-16-14-12-10-8-6-2/h27-28H,5-26,29-30H2,1-4H3
InChIKeyMZIZBUZEBHOERW-UHFFFAOYSA-N
XLogP10.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one
CID 102420334
CID 162323537
CID 162323537
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
sodium 3-undecoxy-4-(undecoxymethyl)benzoate
CID 23718360
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium
CID 88515792
acetic acid;octyl acetate
CID 87556300
ethanol;hexadecyl acetate
CID 87919670

Frequently Asked Questions

What is the IUPAC name of [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate?
The IUPAC name of [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate (CID 142660411) is [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate?
The canonical SMILES for [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate is CCCCCCCCCCCCOc1cc(COC(C)=O)c(OCCCCCCCCCCCC)cc1COC(C)=O.
What is the InChIKey of [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate?
The InChIKey is MZIZBUZEBHOERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O6/c1-5-7-9-11-13-15-17-19-21-23-25-39-35-27-34(30-42-32(4)38)36(28-33(35)29-41-31(3)37)40-26-24-22-20-18-16-14-12-10-8-6-2/h27-28H,5-26,29-30H2,1-4H3.
What are the key properties of [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate?
[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate has a molecular weight of 590.89 g/mol, XLogP of 10.41, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate is sourced from PubChem (CID 142660411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).