methyl (2S)-2-(3-methylbut-3-enoxy)propanoate

C9H16O3 — CID 103338255

IUPACmethyl (2S)-2-(3-methylbut-3-enoxy)propanoate
SMILESC=C(C)CCO[C@@H](C)C(=O)OC
InChIInChI=1S/C9H16O3/c1-7(2)5-6-12-8(3)9(10)11-4/h8H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyFGWMDNLQOZXUHI-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds5

About methyl (2S)-2-(3-methylbut-3-enoxy)propanoate

methyl (2S)-2-(3-methylbut-3-enoxy)propanoate (PubChem CID 103338255) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (2S)-2-(3-methylbut-3-enoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-methylbut-3-enoxy)propanoate
PubChem CID103338255
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (2S)-2-(3-methylbut-3-enoxy)propanoate
SMILESC=C(C)CCO[C@@H](C)C(=O)OC
InChIInChI=1S/C9H16O3/c1-7(2)5-6-12-8(3)9(10)11-4/h8H,1,5-6H2,2-4H3/t8-/m0/s1
InChIKeyFGWMDNLQOZXUHI-QMMMGPOBSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-hydroxyethoxy)propanoate
CID 15099863
methyl 2-cyclopropyl-2-(3-methylbut-3-enoxy)acetate
CID 114469930
methyl 2-(2-aminoethoxy)propanoate;hydrochloride
CID 175589324
methyl 2-(2-ethoxyethoxy)propanoate
CID 61234478
1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
CID 155640793
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
1-(3,4-dimethylphenyl)-2-(3-methylbut-3-enoxy)propan-1-one
CID 114470354
methyl (2R)-2-(2-butoxyethoxy)propanoate
CID 103337806
N-methyl-2-(3-methylbut-3-enoxy)propan-1-amine
CID 114470646
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-methylbut-3-enoxy)propanoate?
The IUPAC name of methyl (2S)-2-(3-methylbut-3-enoxy)propanoate (CID 103338255) is methyl (2S)-2-(3-methylbut-3-enoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-(3-methylbut-3-enoxy)propanoate?
The canonical SMILES for methyl (2S)-2-(3-methylbut-3-enoxy)propanoate is C=C(C)CCO[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(3-methylbut-3-enoxy)propanoate?
The InChIKey is FGWMDNLQOZXUHI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)5-6-12-8(3)9(10)11-4/h8H,1,5-6H2,2-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(3-methylbut-3-enoxy)propanoate?
methyl (2S)-2-(3-methylbut-3-enoxy)propanoate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-methylbut-3-enoxy)propanoate is sourced from PubChem (CID 103338255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).