3-hydroxybutyl 3-methyl-2-methylidenebutanoate

C10H18O3 — CID 88815777

IUPAC3-hydroxybutyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCC(C)O)C(C)C
InChIInChI=1S/C10H18O3/c1-7(2)9(4)10(12)13-6-5-8(3)11/h7-8,11H,4-6H2,1-3H3
InChIKeyGYIRUMXINYGAOX-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds5

About 3-hydroxybutyl 3-methyl-2-methylidenebutanoate

3-hydroxybutyl 3-methyl-2-methylidenebutanoate (PubChem CID 88815777) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-hydroxybutyl 3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name3-hydroxybutyl 3-methyl-2-methylidenebutanoate
PubChem CID88815777
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-hydroxybutyl 3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCC(C)O)C(C)C
InChIInChI=1S/C10H18O3/c1-7(2)9(4)10(12)13-6-5-8(3)11/h7-8,11H,4-6H2,1-3H3
InChIKeyGYIRUMXINYGAOX-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

3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
18-aminooctadecyl 3-methyl-2-methylidenebutanoate
CID 130298761
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
2-methylpropyl 3-methyl-2-methylidenebutanoate
CID 139998385
2-(3-methyl-2-methylidenebutanoyl)oxyethyl 4-hydroxybenzoate
CID 89091469
methyl 3-methyl-2-methylidenebutanoate
CID 534902
3-(4-hydroxy-2-methylidenepentanoyl)oxypropyl 4-hydroxy-2-methylidenepentanoate
CID 174299027
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999
bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
CID 174863157
octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 3-methyl-2-methylidenebutanoate?
The IUPAC name of 3-hydroxybutyl 3-methyl-2-methylidenebutanoate (CID 88815777) is 3-hydroxybutyl 3-methyl-2-methylidenebutanoate.
What is the SMILES notation for 3-hydroxybutyl 3-methyl-2-methylidenebutanoate?
The canonical SMILES for 3-hydroxybutyl 3-methyl-2-methylidenebutanoate is C=C(C(=O)OCCC(C)O)C(C)C.
What is the InChIKey of 3-hydroxybutyl 3-methyl-2-methylidenebutanoate?
The InChIKey is GYIRUMXINYGAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)9(4)10(12)13-6-5-8(3)11/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 3-hydroxybutyl 3-methyl-2-methylidenebutanoate?
3-hydroxybutyl 3-methyl-2-methylidenebutanoate 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 3-hydroxybutyl 3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 88815777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).