(3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate

C14H22O6 — CID 123498640

IUPAC(3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate
SMILESC=C(C)C(OC(C)=O)C(OC(C)=O)C(C)COC(C)=O
InChIInChI=1S/C14H22O6/c1-8(2)13(19-11(5)16)14(20-12(6)17)9(3)7-18-10(4)15/h9,13-14H,1,7H2,2-6H3
InChIKeyMMQFKFSBNLBWBP-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.63
Rot. Bonds7

About (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate

(3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate (PubChem CID 123498640) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate
PubChem CID123498640
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate
SMILESC=C(C)C(OC(C)=O)C(OC(C)=O)C(C)COC(C)=O
InChIInChI=1S/C14H22O6/c1-8(2)13(19-11(5)16)14(20-12(6)17)9(3)7-18-10(4)15/h9,13-14H,1,7H2,2-6H3
InChIKeyMMQFKFSBNLBWBP-UHFFFAOYSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 22848914
CID 22848914
CID 22848917
CID 22848917
CID 68253516
CID 68253516
CID 123188155
CID 123188155
CID 123347745
CID 123347745
CID 130375602
CID 130375602
CID 153373190
CID 153373190
CID 10859092
CID 10859092
CID 16731765
CID 16731765
CID 101940343
CID 101940343
CID 158061820
CID 158061820
CID 160361086
CID 160361086

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate?
The IUPAC name of (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate (CID 123498640) is (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate.
What is the SMILES notation for (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate?
The canonical SMILES for (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate is C=C(C)C(OC(C)=O)C(OC(C)=O)C(C)COC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate?
The InChIKey is MMQFKFSBNLBWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(2)13(19-11(5)16)14(20-12(6)17)9(3)7-18-10(4)15/h9,13-14H,1,7H2,2-6H3.
What are the key properties of (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate?
(3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate has a molecular weight of 286.32 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-2,5-dimethylhex-5-enyl) acetate is sourced from PubChem (CID 123498640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).