butan-2-yl 3-methoxyprop-2-enoate

C8H14O3 — CID 74018995

IUPACbutan-2-yl 3-methoxyprop-2-enoate
SMILESCCC(C)OC(=O)C=COC
InChIInChI=1S/C8H14O3/c1-4-7(2)11-8(9)5-6-10-3/h5-7H,4H2,1-3H3
InChIKeySIJMXXUTIXINGV-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.49
Rot. Bonds4

About butan-2-yl 3-methoxyprop-2-enoate

butan-2-yl 3-methoxyprop-2-enoate (PubChem CID 74018995) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butan-2-yl 3-methoxyprop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl 3-methoxyprop-2-enoate
PubChem CID74018995
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutan-2-yl 3-methoxyprop-2-enoate
SMILESCCC(C)OC(=O)C=COC
InChIInChI=1S/C8H14O3/c1-4-7(2)11-8(9)5-6-10-3/h5-7H,4H2,1-3H3
InChIKeySIJMXXUTIXINGV-UHFFFAOYSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 172734708
CID 172734708
2-methylpropyl 3-methoxyprop-2-enoate
CID 74018999
butan-2-yl (Z)-4-oxo-4-(propylamino)but-2-enoate
CID 139690830
4-O-butan-2-yl 1-O-cyclopentyl (E)-but-2-enedioate
CID 150067611
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 130331874
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
1-O-ethyl 4-O-(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 102022486
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-methoxyprop-2-enoate?
The IUPAC name of butan-2-yl 3-methoxyprop-2-enoate (CID 74018995) is butan-2-yl 3-methoxyprop-2-enoate.
What is the SMILES notation for butan-2-yl 3-methoxyprop-2-enoate?
The canonical SMILES for butan-2-yl 3-methoxyprop-2-enoate is CCC(C)OC(=O)C=COC.
What is the InChIKey of butan-2-yl 3-methoxyprop-2-enoate?
The InChIKey is SIJMXXUTIXINGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(2)11-8(9)5-6-10-3/h5-7H,4H2,1-3H3.
What are the key properties of butan-2-yl 3-methoxyprop-2-enoate?
butan-2-yl 3-methoxyprop-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-methoxyprop-2-enoate is sourced from PubChem (CID 74018995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).