[(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate

C12H20O4 — CID 11310731

IUPAC[(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate
SMILESC=CCC[C@H](C)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C12H20O4/c1-5-6-7-9(2)12(16-11(4)14)8-15-10(3)13/h5,9,12H,1,6-8H2,2-4H3/t9-,12+/m0/s1
InChIKeyVNHPBEOOYIXMMV-JOYOIKCWSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds7

About [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate

[(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate (PubChem CID 11310731) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate
PubChem CID11310731
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate
SMILESC=CCC[C@H](C)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C12H20O4/c1-5-6-7-9(2)12(16-11(4)14)8-15-10(3)13/h5,9,12H,1,6-8H2,2-4H3/t9-,12+/m0/s1
InChIKeyVNHPBEOOYIXMMV-JOYOIKCWSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
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

Propan-2-yl 2-propylpent-4-enoate
CID 44395658
2-Ethenylhexyl acetate
CID 12794025
[(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate
CID 162420323
[(3S)-3-methylhept-6-enyl] 2,2-dimethylpropanoate
CID 162420324
2-Acetyloxyhex-5-enyl acetate
CID 14663442
2-Methyl-6-heptenol acetate
CID 87605454
4-Vinylcyclohexyl acetate
CID 216426
[(1R,2S,4S)-2-acetyloxy-4-ethenylcyclohexyl] acetate
CID 11770156
(2-Acetyloxy-2-cyclohex-3-en-1-ylethyl) acetate
CID 91999683
[(2S)-2-ethylhex-5-enyl] acetate
CID 10654732
5-Methylhept-6-en-2-yl pent-4-enoate
CID 102227234
(3-Methyl-3-pent-4-enyloxiran-2-yl)methyl acetate
CID 21658014

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate?
The IUPAC name of [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate (CID 11310731) is [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate.
What is the SMILES notation for [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate?
The canonical SMILES for [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate is C=CCC[C@H](C)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate?
The InChIKey is VNHPBEOOYIXMMV-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-7-9(2)12(16-11(4)14)8-15-10(3)13/h5,9,12H,1,6-8H2,2-4H3/t9-,12+/m0/s1.
What are the key properties of [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate?
[(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-acetyloxy-3-methylhept-6-enyl] acetate is sourced from PubChem (CID 11310731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).