prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate

C15H24O4 — CID 140693492

IUPACprop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate
SMILESC=CCOC(=O)CC/C(C)=C/C[C@@H](CC)OC(C)=O
InChIInChI=1S/C15H24O4/c1-5-11-18-15(17)10-8-12(3)7-9-14(6-2)19-13(4)16/h5,7,14H,1,6,8-11H2,2-4H3/b12-7+/t14-/m1/s1
InChIKeyNDMZBCKTFXWISB-WEKMIXOTSA-N
MW268.35 g/mol
LogP3.17
Rot. Bonds9

About prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate

prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate (PubChem CID 140693492) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate
PubChem CID140693492
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nameprop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate
SMILESC=CCOC(=O)CC/C(C)=C/C[C@@H](CC)OC(C)=O
InChIInChI=1S/C15H24O4/c1-5-11-18-15(17)10-8-12(3)7-9-14(6-2)19-13(4)16/h5,7,14H,1,6,8-11H2,2-4H3/b12-7+/t14-/m1/s1
InChIKeyNDMZBCKTFXWISB-WEKMIXOTSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.17
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

[(E,3S)-6-methyloct-5-en-3-yl] acetate
CID 102063309
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
methyl 4-methylocta-4,7-dienoate
CID 54283285
3-acetyloxypentyl butanoate
CID 57301002
propan-2-one;prop-2-enyl propanoate
CID 174904905
1-prop-2-enoxypropyl acetate
CID 142726831
1-O-[6-[4-(6-acetyloxyhexanoyloxy)butoxy]-6-oxohexyl] 4-O-prop-2-enyl butanedioate
CID 89273836
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
CID 139889116
4-O-heptan-4-yl 1-O-(3-methylbut-2-enyl) butanedioate
CID 91694817
bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate
CID 87396382

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate?
The IUPAC name of prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate (CID 140693492) is prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate.
What is the SMILES notation for prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate?
The canonical SMILES for prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate is C=CCOC(=O)CC/C(C)=C/C[C@@H](CC)OC(C)=O.
What is the InChIKey of prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate?
The InChIKey is NDMZBCKTFXWISB-WEKMIXOTSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-11-18-15(17)10-8-12(3)7-9-14(6-2)19-13(4)16/h5,7,14H,1,6,8-11H2,2-4H3/b12-7+/t14-/m1/s1.
What are the key properties of prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate?
prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate has a molecular weight of 268.35 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,7R)-7-acetyloxy-4-methylnon-4-enoate is sourced from PubChem (CID 140693492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).