[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate

C13H20O4 — CID 92532320

IUPAC[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
SMILESC=C[C@H](CCC[C@H](C=C)OC(C)=O)OC(C)=O
InChIInChI=1S/C13H20O4/c1-5-12(16-10(3)14)8-7-9-13(6-2)17-11(4)15/h5-6,12-13H,1-2,7-9H2,3-4H3/t12-,13+
InChIKeyIZZJPIDJHJEYFP-BETUJISGSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds8

About [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate

[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate (PubChem CID 92532320) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
PubChem CID92532320
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
SMILESC=C[C@H](CCC[C@H](C=C)OC(C)=O)OC(C)=O
InChIInChI=1S/C13H20O4/c1-5-12(16-10(3)14)8-7-9-13(6-2)17-11(4)15/h5-6,12-13H,1-2,7-9H2,3-4H3/t12-,13+
InChIKeyIZZJPIDJHJEYFP-BETUJISGSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.39
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

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CID 10858470
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[(3S)-14-oxotetradec-1-en-3-yl] acetate
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3-acetyloxypent-4-enyl acetate
CID 12815001
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[11-(methoxyamino)-11-oxoundec-1-en-3-yl] acetate
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1-chlorobut-3-en-2-yl acetate
CID 12671643
3-acetyloxypent-4-enoic acid
CID 72978320
7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate
CID 87881722
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
CID 11380641
5-acetyloxydeca-3,9-dienyl acetate
CID 88786521

Frequently Asked Questions

What is the IUPAC name of [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate?
The IUPAC name of [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate (CID 92532320) is [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate.
What is the SMILES notation for [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate?
The canonical SMILES for [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate is C=C[C@H](CCC[C@H](C=C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate?
The InChIKey is IZZJPIDJHJEYFP-BETUJISGSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-12(16-10(3)14)8-7-9-13(6-2)17-11(4)15/h5-6,12-13H,1-2,7-9H2,3-4H3/t12-,13+.
What are the key properties of [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate?
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate has a molecular weight of 240.30 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate is sourced from PubChem (CID 92532320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).