methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate

C8H14O3 — CID 54675983

IUPACmethyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
SMILESCOC(=O)/C=C(\O)C(C)(C)C
InChIInChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5,9H,1-4H3/b6-5-
InChIKeyLPSBBFKTAOBQNY-WAYWQWQTSA-N
MW158.20 g/mol
LogP1.65
Rot. Bonds1

About methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate

methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate (PubChem CID 54675983) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
PubChem CID54675983
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate
SMILESCOC(=O)/C=C(\O)C(C)(C)C
InChIInChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5,9H,1-4H3/b6-5-
InChIKeyLPSBBFKTAOBQNY-WAYWQWQTSA-N
XLogP1.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate (CID 54675983) is methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate is COC(=O)/C=C(\O)C(C)(C)C.
What is the InChIKey of methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate?
The InChIKey is LPSBBFKTAOBQNY-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5,9H,1-4H3/b6-5-.
What are the key properties of methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate?
methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 54675983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).