2-methylpropyl 3-hydroxy-2-methylidenepentanoate

C10H18O3 — CID 10012664

IUPAC2-methylpropyl 3-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OCC(C)C)C(O)CC
InChIInChI=1S/C10H18O3/c1-5-9(11)8(4)10(12)13-6-7(2)3/h7,9,11H,4-6H2,1-3H3
InChIKeyJHBSKYSNHHSCQU-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds5

About 2-methylpropyl 3-hydroxy-2-methylidenepentanoate

2-methylpropyl 3-hydroxy-2-methylidenepentanoate (PubChem CID 10012664) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methylpropyl 3-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Name2-methylpropyl 3-hydroxy-2-methylidenepentanoate
PubChem CID10012664
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methylpropyl 3-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OCC(C)C)C(O)CC
InChIInChI=1S/C10H18O3/c1-5-9(11)8(4)10(12)13-6-7(2)3/h7,9,11H,4-6H2,1-3H3
InChIKeyJHBSKYSNHHSCQU-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
2-methylpropyl 3-methyl-2-methylidenebutanoate
CID 139998385
3-hydroxy-2-methylidenepentaneperoxoic acid
CID 175223388
[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
CID 163002337
methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
2-methylpropyl 2,3-dihydroxypropanoate
CID 87068517
2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate
CID 122574253
2-methylbutyl 2-methylidenebutanoate
CID 57090354
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-hydroxy-2-methylidenepentanoate?
The IUPAC name of 2-methylpropyl 3-hydroxy-2-methylidenepentanoate (CID 10012664) is 2-methylpropyl 3-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for 2-methylpropyl 3-hydroxy-2-methylidenepentanoate?
The canonical SMILES for 2-methylpropyl 3-hydroxy-2-methylidenepentanoate is C=C(C(=O)OCC(C)C)C(O)CC.
What is the InChIKey of 2-methylpropyl 3-hydroxy-2-methylidenepentanoate?
The InChIKey is JHBSKYSNHHSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-9(11)8(4)10(12)13-6-7(2)3/h7,9,11H,4-6H2,1-3H3.
What are the key properties of 2-methylpropyl 3-hydroxy-2-methylidenepentanoate?
2-methylpropyl 3-hydroxy-2-methylidenepentanoate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 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-methylidenepentanoate is sourced from PubChem (CID 10012664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).