ethyl (3R)-3-methylpent-4-enoate

C8H14O2 — CID 173481995

IUPACethyl (3R)-3-methylpent-4-enoate
SMILESC=C[C@H](C)CC(=O)OCC
InChIInChI=1S/C8H14O2/c1-4-7(3)6-8(9)10-5-2/h4,7H,1,5-6H2,2-3H3/t7-/m0/s1
InChIKeyAUAKFHKYJDJBKI-ZETCQYMHSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds4

About ethyl (3R)-3-methylpent-4-enoate

ethyl (3R)-3-methylpent-4-enoate (PubChem CID 173481995) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is ethyl (3R)-3-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl (3R)-3-methylpent-4-enoate
PubChem CID173481995
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Nameethyl (3R)-3-methylpent-4-enoate
SMILESC=C[C@H](C)CC(=O)OCC
InChIInChI=1S/C8H14O2/c1-4-7(3)6-8(9)10-5-2/h4,7H,1,5-6H2,2-3H3/t7-/m0/s1
InChIKeyAUAKFHKYJDJBKI-ZETCQYMHSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(but-3-en-2-ylamino)-3-hydroxybutanoate
CID 103264908
N,N,3-trimethylpent-4-enamide
CID 10654310
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl (E)-3-ethenylhept-5-enoate
CID 121217082
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
[(3E)-4,6-dimethylocta-3,7-dienyl] propanoate
CID 101283482
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-methylpent-4-enoate?
The IUPAC name of ethyl (3R)-3-methylpent-4-enoate (CID 173481995) is ethyl (3R)-3-methylpent-4-enoate.
What is the SMILES notation for ethyl (3R)-3-methylpent-4-enoate?
The canonical SMILES for ethyl (3R)-3-methylpent-4-enoate is C=C[C@H](C)CC(=O)OCC.
What is the InChIKey of ethyl (3R)-3-methylpent-4-enoate?
The InChIKey is AUAKFHKYJDJBKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(3)6-8(9)10-5-2/h4,7H,1,5-6H2,2-3H3/t7-/m0/s1.
What are the key properties of ethyl (3R)-3-methylpent-4-enoate?
ethyl (3R)-3-methylpent-4-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-methylpent-4-enoate is sourced from PubChem (CID 173481995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).