[(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate

C12H20O3 — CID 10059034

IUPAC[(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate
SMILESC=C(C)[C@H](OC(=O)CC)[C@@H](C)C(=O)CC
InChIInChI=1S/C12H20O3/c1-6-10(13)9(5)12(8(3)4)15-11(14)7-2/h9,12H,3,6-7H2,1-2,4-5H3/t9-,12-/m0/s1
InChIKeySYMZECSJEMIYED-CABZTGNLSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

About [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate

[(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate (PubChem CID 10059034) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate.

Molecular Properties

Compound Name[(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate
PubChem CID10059034
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate
SMILESC=C(C)[C@H](OC(=O)CC)[C@@H](C)C(=O)CC
InChIInChI=1S/C12H20O3/c1-6-10(13)9(5)12(8(3)4)15-11(14)7-2/h9,12H,3,6-7H2,1-2,4-5H3/t9-,12-/m0/s1
InChIKeySYMZECSJEMIYED-CABZTGNLSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate with MolForge

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Related Compounds

4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
2-Heptanone, 4-(acetyloxy)-3-methylene-
CID 11321350
(2-Methyl-3-methylidenenon-8-en-4-yl) 3-oxobutanoate
CID 12098517
(3R,4R)-3-methyl-4-prop-1-en-2-yloxetan-2-one
CID 46201328
(1-Cyclopropyl-2-methylidene-3-oxobutyl) acetate
CID 86030569
ethyl (Z)-2-acetyl-6-acetyloxy-4-methylhex-4-enoate
CID 135071817
ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate
CID 135084445
Ethyl 2-acetyl-4-methyl-2-(2-methylprop-2-enyl)pent-4-enoate
CID 13025252
2,6-Dimethylhept-1-en-3-yl acetate
CID 13208266
Ethyl 2-acetyl-4-methylidenehexanoate
CID 20490671
(2,4-Dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 20663746

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate?
The IUPAC name of [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate (CID 10059034) is [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate.
What is the SMILES notation for [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate?
The canonical SMILES for [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate is C=C(C)[C@H](OC(=O)CC)[C@@H](C)C(=O)CC.
What is the InChIKey of [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate?
The InChIKey is SYMZECSJEMIYED-CABZTGNLSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-10(13)9(5)12(8(3)4)15-11(14)7-2/h9,12H,3,6-7H2,1-2,4-5H3/t9-,12-/m0/s1.
What are the key properties of [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate?
[(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-2,4-dimethyl-5-oxohept-1-en-3-yl] propanoate is sourced from PubChem (CID 10059034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).