[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate

C14H22O4 — CID 15212203

IUPAC[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=O)OC(/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C14H22O4/c1-10(2)7-6-8-11(3)9-14(17-12(4)15)18-13(5)16/h7,9,14H,6,8H2,1-5H3/b11-9+
InChIKeyYRGQQKBXCDQXRL-PKNBQFBNSA-N
MW254.33 g/mol
LogP3.13
Rot. Bonds6

About [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate

[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate (PubChem CID 15212203) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
PubChem CID15212203
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=O)OC(/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C14H22O4/c1-10(2)7-6-8-11(3)9-14(17-12(4)15)18-13(5)16/h7,9,14H,6,8H2,1-5H3/b11-9+
InChIKeyYRGQQKBXCDQXRL-PKNBQFBNSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
CID 5352435
1,1-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene
CID 140578450
[(E)-1-acetyloxy-4-hydroxy-3-methylbut-2-enyl] acetate
CID 88701482
(6E)-8-ethyl-2,6-dimethyldeca-2,6-diene
CID 174724877
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
1-[1-(2-hydroxypropoxy)-3,7-dimethylocta-2,6-dienoxy]propan-2-ol
CID 53435769
[(2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl] (3E)-4,8-dimethyl-2-oxonona-3,7-dienoate
CID 139899689
4-[(2Z)-1-hydroxy-3,7-dimethylocta-2,6-dienoxy]-4-oxobutanoic acid
CID 174852652
4,8-dimethylnona-3,7-dien-2-yl butanoate
CID 71367305
(2Z)-3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octa-2,6-diene
CID 90239872
[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 132535606

Frequently Asked Questions

What is the IUPAC name of [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate?
The IUPAC name of [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate (CID 15212203) is [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate?
The canonical SMILES for [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate is CC(=O)OC(/C=C(\C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate?
The InChIKey is YRGQQKBXCDQXRL-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(2)7-6-8-11(3)9-14(17-12(4)15)18-13(5)16/h7,9,14H,6,8H2,1-5H3/b11-9+.
What are the key properties of [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate?
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate has a molecular weight of 254.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate is sourced from PubChem (CID 15212203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).