2-methylpropyl 3-hydroxy-2-methylpent-4-enoate

C10H18O3 — CID 73196157

IUPAC2-methylpropyl 3-hydroxy-2-methylpent-4-enoate
SMILESC=CC(O)C(C)C(=O)OCC(C)C
InChIInChI=1S/C10H18O3/c1-5-9(11)8(4)10(12)13-6-7(2)3/h5,7-9,11H,1,6H2,2-4H3
InChIKeyJPWMDJNDCLDRFG-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.37
Rot. Bonds5

About 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate

2-methylpropyl 3-hydroxy-2-methylpent-4-enoate (PubChem CID 73196157) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate.

Molecular Properties

Compound Name2-methylpropyl 3-hydroxy-2-methylpent-4-enoate
PubChem CID73196157
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methylpropyl 3-hydroxy-2-methylpent-4-enoate
SMILESC=CC(O)C(C)C(=O)OCC(C)C
InChIInChI=1S/C10H18O3/c1-5-9(11)8(4)10(12)13-6-7(2)3/h5,7-9,11H,1,6H2,2-4H3
InChIKeyJPWMDJNDCLDRFG-UHFFFAOYSA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-hydroxypent-4-enoate
CID 545575
3-Methylbutyl 3-hydroxy-2-methylidenebutanoate
CID 551273
tert-butyl (R)-3-hydroxypent-4-enoate
CID 10975952
Tert-butyl 3-hydroxypent-4-enoate
CID 11769016
2-Methylbutyl 3-hydroxy-2-methylidenebutanoate
CID 101412557
[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
CID 163002337
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
3-Hydroxy-4-hexenoic acid, ethyl ester
CID 5462990
4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
Methyl 3-Hydroxy-4-pentenoate
CID 12740494

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate?
The IUPAC name of 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate (CID 73196157) is 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate.
What is the SMILES notation for 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate?
The canonical SMILES for 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate is C=CC(O)C(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate?
The InChIKey is JPWMDJNDCLDRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-9(11)8(4)10(12)13-6-7(2)3/h5,7-9,11H,1,6H2,2-4H3.
What are the key properties of 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate?
2-methylpropyl 3-hydroxy-2-methylpent-4-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-hydroxy-2-methylpent-4-enoate is sourced from PubChem (CID 73196157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).