[(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate

C14H24O4 — CID 10923149

IUPAC[(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@H](C)C(C)OC(C)=O
InChIInChI=1S/C14H24O4/c1-10(9-17-13(4)15)7-6-8-11(2)12(3)18-14(5)16/h7,11-12H,6,8-9H2,1-5H3/b10-7+/t11-,12?/m0/s1
InChIKeyDOOWJQBPAUTKPM-TWVQPFIJSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds7

About [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate

[(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate (PubChem CID 10923149) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate
PubChem CID10923149
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/CC[C@H](C)C(C)OC(C)=O
InChIInChI=1S/C14H24O4/c1-10(9-17-13(4)15)7-6-8-11(2)12(3)18-14(5)16/h7,11-12H,6,8-9H2,1-5H3/b10-7+/t11-,12?/m0/s1
InChIKeyDOOWJQBPAUTKPM-TWVQPFIJSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carvyl acetate
CID 7335
Citronellyl tiglate
CID 6386037
Perillyl acetate
CID 61780
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
(3E,5R,6E,8S,9E,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-3,6,9-trien-2-one
CID 6440973
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
Sinodor
CID 89382
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358

Frequently Asked Questions

What is the IUPAC name of [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate?
The IUPAC name of [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate (CID 10923149) is [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate?
The canonical SMILES for [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate is CC(=O)OC/C(C)=C/CC[C@H](C)C(C)OC(C)=O.
What is the InChIKey of [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate?
The InChIKey is DOOWJQBPAUTKPM-TWVQPFIJSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(9-17-13(4)15)7-6-8-11(2)12(3)18-14(5)16/h7,11-12H,6,8-9H2,1-5H3/b10-7+/t11-,12?/m0/s1.
What are the key properties of [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate?
[(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6S)-7-acetyloxy-2,6-dimethyloct-2-enyl] acetate is sourced from PubChem (CID 10923149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).