(4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate

C15H22O4 — CID 70465341

IUPAC(4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate
SMILESCC(=O)OC1=C(C)C(C)C(C)(OC(C)=O)C(C)=C1C
InChIInChI=1S/C15H22O4/c1-8-10(3)15(7,19-13(6)17)11(4)9(2)14(8)18-12(5)16/h10H,1-7H3
InChIKeySSGMTIHCDCUMIT-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.13
Rot. Bonds2

About (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate

(4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate (PubChem CID 70465341) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate
PubChem CID70465341
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate
SMILESCC(=O)OC1=C(C)C(C)C(C)(OC(C)=O)C(C)=C1C
InChIInChI=1S/C15H22O4/c1-8-10(3)15(7,19-13(6)17)11(4)9(2)14(8)18-12(5)16/h10H,1-7H3
InChIKeySSGMTIHCDCUMIT-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate?
The IUPAC name of (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate (CID 70465341) is (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate is CC(=O)OC1=C(C)C(C)C(C)(OC(C)=O)C(C)=C1C.
What is the InChIKey of (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate?
The InChIKey is SSGMTIHCDCUMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-10(3)15(7,19-13(6)17)11(4)9(2)14(8)18-12(5)16/h10H,1-7H3.
What are the key properties of (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate?
(4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate has a molecular weight of 266.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3,4,5,6-pentamethylcyclohexa-1,5-dien-1-yl) acetate is sourced from PubChem (CID 70465341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).