methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate

C11H18O4 — CID 11171902

IUPACmethyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate
SMILESC=C[C@@H](OC(C)=O)[C@@H](CCC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-9(11(13)14-4)10(6-2)15-8(3)12/h6,9-10H,2,5,7H2,1,3-4H3/t9-,10-/m1/s1
InChIKeyKYEYFBLNJPBOLE-NXEZZACHSA-N
MW214.26 g/mol
LogP1.69
Rot. Bonds6

About methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate

methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate (PubChem CID 11171902) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate
PubChem CID11171902
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate
SMILESC=C[C@@H](OC(C)=O)[C@@H](CCC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-7-9(11(13)14-4)10(6-2)15-8(3)12/h6,9-10H,2,5,7H2,1,3-4H3/t9-,10-/m1/s1
InChIKeyKYEYFBLNJPBOLE-NXEZZACHSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.69
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

Diethyl 2-(3-butenyl)malonate
CID 594682
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Methyl 4-(2-(allyloxy)ethyl)-3-oxo-6-heptenoate
CID 373310
Diethyl allylisobutylmalonate
CID 108820
Prop-2-enyl 3-acetyloxy-4-ethyl-6-methylheptanoate
CID 251237
AG-H-16646
CID 4618796
Ethyl 2-acetyl-5-hexenoate
CID 5214007
Methyl 3-acetyloxy-5-methyl-2-methylidenehexanoate
CID 10727363
3-Furancarboxylic acid, 5-ethenyltetrahydro-2-oxo-, methyl ester
CID 11708129
ethyl (2R,3R,5R)-5-ethenyl-2-[(E)-2-ethoxyethenyl]oxolane-3-carboxylate
CID 12194350
methyl (1R,2R,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
CID 13377898
Diethyl 2-(2-ethylpent-4-enyl)propanedioate
CID 14089277

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate?
The IUPAC name of methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate (CID 11171902) is methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate.
What is the SMILES notation for methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate?
The canonical SMILES for methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate is C=C[C@@H](OC(C)=O)[C@@H](CCC)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate?
The InChIKey is KYEYFBLNJPBOLE-NXEZZACHSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-7-9(11(13)14-4)10(6-2)15-8(3)12/h6,9-10H,2,5,7H2,1,3-4H3/t9-,10-/m1/s1.
What are the key properties of methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate?
methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate is sourced from PubChem (CID 11171902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).