[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate

C22H26O4 — CID 102006253

IUPAC[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
SMILESCCCc1cc(OC(C)=O)ccc1-c1ccc(OC(C)=O)cc1CCC
InChIInChI=1S/C22H26O4/c1-5-7-17-13-19(25-15(3)23)9-11-21(17)22-12-10-20(26-16(4)24)14-18(22)8-6-2/h9-14H,5-8H2,1-4H3
InChIKeyOQRJYNWRRAKYJS-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.11
Rot. Bonds7

About [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate

[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate (PubChem CID 102006253) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate.

Molecular Properties

Compound Name[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
PubChem CID102006253
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
SMILESCCCc1cc(OC(C)=O)ccc1-c1ccc(OC(C)=O)cc1CCC
InChIInChI=1S/C22H26O4/c1-5-7-17-13-19(25-15(3)23)9-11-21(17)22-12-10-20(26-16(4)24)14-18(22)8-6-2/h9-14H,5-8H2,1-4H3
InChIKeyOQRJYNWRRAKYJS-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-propylphenyl) acetate
CID 151790700
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457
(3-propylphenyl) acetate
CID 44589271
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate
CID 67873372
(6-octylnaphthalen-2-yl) acetate
CID 23026286
[4-(ethylamino)phenyl] acetate
CID 15120452
(4-decylphenyl) acetate
CID 57064765
(3-propylthiophen-2-yl) acetate
CID 151443720
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate?
The IUPAC name of [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate (CID 102006253) is [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate.
What is the SMILES notation for [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate?
The canonical SMILES for [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate is CCCc1cc(OC(C)=O)ccc1-c1ccc(OC(C)=O)cc1CCC.
What is the InChIKey of [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate?
The InChIKey is OQRJYNWRRAKYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-5-7-17-13-19(25-15(3)23)9-11-21(17)22-12-10-20(26-16(4)24)14-18(22)8-6-2/h9-14H,5-8H2,1-4H3.
What are the key properties of [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate?
[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate has a molecular weight of 354.45 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate is sourced from PubChem (CID 102006253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).