methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate

C10H16O3 — CID 71358367

IUPACmethyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
SMILESCOC(=O)C=C[C@H](C)[C@H](C)CC=O
InChIInChI=1S/C10H16O3/c1-8(9(2)6-7-11)4-5-10(12)13-3/h4-5,7-9H,6H2,1-3H3/t8-,9+/m0/s1
InChIKeyFBEOBFIDNOQTHL-DTWKUNHWSA-N
MW184.24 g/mol
LogP1.58
Rot. Bonds5

About methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate

methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate (PubChem CID 71358367) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
PubChem CID71358367
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namemethyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
SMILESCOC(=O)C=C[C@H](C)[C@H](C)CC=O
InChIInChI=1S/C10H16O3/c1-8(9(2)6-7-11)4-5-10(12)13-3/h4-5,7-9H,6H2,1-3H3/t8-,9+/m0/s1
InChIKeyFBEOBFIDNOQTHL-DTWKUNHWSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl 4-bromopent-2-enoate
CID 54128087
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
CID 177392649
methyl (E,4S,5R)-5-methoxy-4-methyl-5-phenylpent-2-enoate
CID 134943373
methyl (2E)-4-ethylhepta-2,6-dienoate
CID 12681348
CID 160615105
CID 160615105
methyl 3-(1-hydroxypropan-2-ylamino)prop-2-enoate
CID 174604913
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E)-6-oxohex-2-enoate
CID 11804854

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate?
The IUPAC name of methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate (CID 71358367) is methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate.
What is the SMILES notation for methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate?
The canonical SMILES for methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate is COC(=O)C=C[C@H](C)[C@H](C)CC=O.
What is the InChIKey of methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate?
The InChIKey is FBEOBFIDNOQTHL-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(9(2)6-7-11)4-5-10(12)13-3/h4-5,7-9H,6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate?
methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate has a molecular weight of 184.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate is sourced from PubChem (CID 71358367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).