[3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate

C28H38O6 — CID 139891609

IUPAC[3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate
SMILESCCCCOc1ccc(C(C)(OC(C)=O)C(C)(OC(C)=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C28H38O6/c1-7-9-19-31-25-15-11-23(12-16-25)27(5,33-21(3)29)28(6,34-22(4)30)24-13-17-26(18-14-24)32-20-10-8-2/h11-18H,7-10,19-20H2,1-6H3
InChIKeyRPNSXNZXCQOYRS-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.30
Rot. Bonds13

About [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate

[3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate (PubChem CID 139891609) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate
PubChem CID139891609
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name[3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate
SMILESCCCCOc1ccc(C(C)(OC(C)=O)C(C)(OC(C)=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C28H38O6/c1-7-9-19-31-25-15-11-23(12-16-25)27(5,33-21(3)29)28(6,34-22(4)30)24-13-17-26(18-14-24)32-20-10-8-2/h11-18H,7-10,19-20H2,1-6H3
InChIKeyRPNSXNZXCQOYRS-UHFFFAOYSA-N
XLogP6.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.30
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

[3-acetyloxy-2,3-bis(4-ethoxyphenyl)butan-2-yl] acetate
CID 139891574
2-(4-ethoxyphenyl)propan-2-yl acetate
CID 129179659
(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
CID 2054301
acetic acid;butoxybenzene
CID 162338086
4-butoxy-N-tert-butylbenzamide
CID 60643031
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate?
The IUPAC name of [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate (CID 139891609) is [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate.
What is the SMILES notation for [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate?
The canonical SMILES for [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate is CCCCOc1ccc(C(C)(OC(C)=O)C(C)(OC(C)=O)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate?
The InChIKey is RPNSXNZXCQOYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-7-9-19-31-25-15-11-23(12-16-25)27(5,33-21(3)29)28(6,34-22(4)30)24-13-17-26(18-14-24)32-20-10-8-2/h11-18H,7-10,19-20H2,1-6H3.
What are the key properties of [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate?
[3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate has a molecular weight of 470.61 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate is sourced from PubChem (CID 139891609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).