[(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate

C10H16O3 — CID 162955701

IUPAC[(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
SMILESC=C(COC(=O)/C(C)=C\C)[C@H](C)O
InChIInChI=1S/C10H16O3/c1-5-7(2)10(12)13-6-8(3)9(4)11/h5,9,11H,3,6H2,1-2,4H3/b7-5-/t9-/m0/s1
InChIKeyZXIXPJWAJGFLEJ-PGBBXKAQSA-N
MW184.24 g/mol
LogP1.43
Rot. Bonds4

About [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate

[(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate (PubChem CID 162955701) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
PubChem CID162955701
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name[(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
SMILESC=C(COC(=O)/C(C)=C\C)[C@H](C)O
InChIInChI=1S/C10H16O3/c1-5-7(2)10(12)13-6-8(3)9(4)11/h5,9,11H,3,6H2,1-2,4H3/b7-5-/t9-/m0/s1
InChIKeyZXIXPJWAJGFLEJ-PGBBXKAQSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methylpropyl 3-hydroxy-2-methylidenebutanoate
CID 546207
methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
CID 162667640
Butyl 3-hydroxy-2-methylidenebutanoate
CID 568158
(S)-(-)-3-Hydroxy-2-methylen-butyric Acid Butyl Ester
CID 86587837
2-methylpropyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 162973646
[(3S)-3-hydroperoxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate
CID 163046038
ethyl (E)-6-hydroxy-2-methylhex-2-enoate
CID 11715252
4-Hydroxybutyl 2-methylbut-2-enoate
CID 54246311
4-(2-Fluoroethoxy)-2-methylpent-2-enoic acid
CID 87574152
Butanoic acid, 3-hydroxy-2-methylene-, 1,1-dimethylethyl ester
CID 10442155
3-Hydroxyl butyl methyl methacrylate
CID 20142941
ethyl (E,4S)-4-hydroxy-3-methylhex-2-enoate
CID 134880453

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate (CID 162955701) is [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate is C=C(COC(=O)/C(C)=C\C)[C@H](C)O.
What is the InChIKey of [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate?
The InChIKey is ZXIXPJWAJGFLEJ-PGBBXKAQSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-7(2)10(12)13-6-8(3)9(4)11/h5,9,11H,3,6H2,1-2,4H3/b7-5-/t9-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate?
[(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate has a molecular weight of 184.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2-methylidenebutyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162955701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).