methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate

C13H20O4 — CID 23255205

IUPACmethyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate
SMILESC=C[C@@H](CC(=O)OC)C[C@H](OC(C)=O)C(=C)C
InChIInChI=1S/C13H20O4/c1-6-11(8-13(15)16-5)7-12(9(2)3)17-10(4)14/h6,11-12H,1-2,7-8H2,3-5H3/t11-,12+/m1/s1
InChIKeyPFHVBAHGHQBCJF-NEPJUHHUSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds7

About methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate

methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate (PubChem CID 23255205) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate
PubChem CID23255205
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate
SMILESC=C[C@@H](CC(=O)OC)C[C@H](OC(C)=O)C(=C)C
InChIInChI=1S/C13H20O4/c1-6-11(8-13(15)16-5)7-12(9(2)3)17-10(4)14/h6,11-12H,1-2,7-8H2,3-5H3/t11-,12+/m1/s1
InChIKeyPFHVBAHGHQBCJF-NEPJUHHUSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
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

Methyl 5-acetyloxyhept-6-enoate
CID 12813429
Cyclohexanecarboxylic acid, 4-methoxy-, oct-3-en-2-yl ester
CID 91697646
Glutaric acid, but-3-en-2-yl 2-ethylhexyl ester
CID 91705662
Glutaric acid, oct-1-en-3-yl 2-ethylhexyl ester
CID 91706501
Ethyl 4-acetyloxy-2-methylcyclohex-2-ene-1-carboxylate
CID 16037063
ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate
CID 134855285
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
(4-Acetoxycyclopent-2-enyl)acetic acid methyl ester
CID 538040
methyl (4R,5S)-5-methoxy-4-methyl-3-oxohept-6-enoate
CID 17747932
Bis(2-methylhexa-1,5-dien-3-yl) cyclohexane-1,3-dicarboxylate
CID 22715259
Prop-2-enyl 4-but-3-enoyloxycyclohexane-1-carboxylate
CID 59080116
Ethenyl 5-prop-2-enoyloxy-3-propylheptanoate
CID 88435440

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate?
The IUPAC name of methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate (CID 23255205) is methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate.
What is the SMILES notation for methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate?
The canonical SMILES for methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate is C=C[C@@H](CC(=O)OC)C[C@H](OC(C)=O)C(=C)C.
What is the InChIKey of methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate?
The InChIKey is PFHVBAHGHQBCJF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-11(8-13(15)16-5)7-12(9(2)3)17-10(4)14/h6,11-12H,1-2,7-8H2,3-5H3/t11-,12+/m1/s1.
What are the key properties of methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate?
methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-acetyloxy-3-ethenyl-6-methylhept-6-enoate is sourced from PubChem (CID 23255205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).