[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate

C10H18O3 — CID 163002337

IUPAC[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC[C@@H](C)CC)[C@H](C)O
InChIInChI=1S/C10H18O3/c1-5-7(2)6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3/t7-,9-/m0/s1
InChIKeyBAAJXLRVWJHRQH-CBAPKCEASA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds5

About [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate

[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate (PubChem CID 163002337) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
PubChem CID163002337
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name[(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC[C@@H](C)CC)[C@H](C)O
InChIInChI=1S/C10H18O3/c1-5-7(2)6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3/t7-,9-/m0/s1
InChIKeyBAAJXLRVWJHRQH-CBAPKCEASA-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

ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
2-methylbutyl 2-methylidenebutanoate
CID 57090354
2-methylpropyl 3-hydroxy-2-methylidenepentanoate
CID 10012664
2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
4-(2-methylbutoxycarbonyl)penta-2,4-dienoic acid
CID 87339303
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
2-methylbutyl 2-prop-2-enoyloxyprop-2-enoate
CID 139836551
2-methyl-1-prop-1-en-2-yloxybutane
CID 123339026
2-methylbutyl acetate
CID 90958828
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
methane;2-methylbutyl acetate
CID 160631044

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate (CID 163002337) is [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OC[C@@H](C)CC)[C@H](C)O.
What is the InChIKey of [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate?
The InChIKey is BAAJXLRVWJHRQH-CBAPKCEASA-N. The full InChI is InChI=1S/C10H18O3/c1-5-7(2)6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3/t7-,9-/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate?
[(2S)-2-methylbutyl] (3S)-3-hydroxy-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 [(2S)-2-methylbutyl] (3S)-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 163002337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).