(2-acetyloxy-3-dodecylphenyl) acetate

C22H34O4 — CID 140675695

IUPAC(2-acetyloxy-3-dodecylphenyl) acetate
SMILESCCCCCCCCCCCCc1cccc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21(25-18(2)23)22(20)26-19(3)24/h14,16-17H,4-13,15H2,1-3H3
InChIKeyWQUSJTRXHQQSDW-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.00
Rot. Bonds13

About (2-acetyloxy-3-dodecylphenyl) acetate

(2-acetyloxy-3-dodecylphenyl) acetate (PubChem CID 140675695) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2-acetyloxy-3-dodecylphenyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-dodecylphenyl) acetate
PubChem CID140675695
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2-acetyloxy-3-dodecylphenyl) acetate
SMILESCCCCCCCCCCCCc1cccc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21(25-18(2)23)22(20)26-19(3)24/h14,16-17H,4-13,15H2,1-3H3
InChIKeyWQUSJTRXHQQSDW-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-3-(8-oxooctyl)phenyl] acetate
CID 15087876
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(2-methoxy-6-propylphenyl) acetate
CID 170893292
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
(3-hydroxy-2-pentylphenyl) acetate
CID 69325371
(2-ethoxy-3-nonylphenyl) prop-2-enoate
CID 18622959
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-dodecylphenyl) acetate?
The IUPAC name of (2-acetyloxy-3-dodecylphenyl) acetate (CID 140675695) is (2-acetyloxy-3-dodecylphenyl) acetate.
What is the SMILES notation for (2-acetyloxy-3-dodecylphenyl) acetate?
The canonical SMILES for (2-acetyloxy-3-dodecylphenyl) acetate is CCCCCCCCCCCCc1cccc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-dodecylphenyl) acetate?
The InChIKey is WQUSJTRXHQQSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21(25-18(2)23)22(20)26-19(3)24/h14,16-17H,4-13,15H2,1-3H3.
What are the key properties of (2-acetyloxy-3-dodecylphenyl) acetate?
(2-acetyloxy-3-dodecylphenyl) acetate has a molecular weight of 362.51 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-dodecylphenyl) acetate is sourced from PubChem (CID 140675695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).