hydroxymethyl (E)-2-methylpent-2-enoate

C7H12O3 — CID 90459718

IUPAChydroxymethyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OCO
InChIInChI=1S/C7H12O3/c1-3-4-6(2)7(9)10-5-8/h4,8H,3,5H2,1-2H3/b6-4+
InChIKeyLGALQKQLVDDPDC-GQCTYLIASA-N
MW144.17 g/mol
LogP0.84
Rot. Bonds3

About hydroxymethyl (E)-2-methylpent-2-enoate

hydroxymethyl (E)-2-methylpent-2-enoate (PubChem CID 90459718) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is hydroxymethyl (E)-2-methylpent-2-enoate.

Molecular Properties

Compound Namehydroxymethyl (E)-2-methylpent-2-enoate
PubChem CID90459718
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namehydroxymethyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)OCO
InChIInChI=1S/C7H12O3/c1-3-4-6(2)7(9)10-5-8/h4,8H,3,5H2,1-2H3/b6-4+
InChIKeyLGALQKQLVDDPDC-GQCTYLIASA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl 4-amino-2-methylbut-2-enoate
CID 57272835
ethyl (E)-2-methylpent-2-enoate
CID 6436311
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
chloromethyl 2-methylpent-2-enoate
CID 174869785
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
hydrazinecarbonyl 2-methylpent-2-enoate
CID 173089378
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
2-(dimethylamino)ethyl 2-methylpent-2-enoate
CID 91329578
(carbamoylamino) 2-methylpent-2-enoate
CID 173054896
(4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate
CID 91164062
oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
CID 87439670

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl (E)-2-methylpent-2-enoate?
The IUPAC name of hydroxymethyl (E)-2-methylpent-2-enoate (CID 90459718) is hydroxymethyl (E)-2-methylpent-2-enoate.
What is the SMILES notation for hydroxymethyl (E)-2-methylpent-2-enoate?
The canonical SMILES for hydroxymethyl (E)-2-methylpent-2-enoate is CC/C=C(\C)C(=O)OCO.
What is the InChIKey of hydroxymethyl (E)-2-methylpent-2-enoate?
The InChIKey is LGALQKQLVDDPDC-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12O3/c1-3-4-6(2)7(9)10-5-8/h4,8H,3,5H2,1-2H3/b6-4+.
What are the key properties of hydroxymethyl (E)-2-methylpent-2-enoate?
hydroxymethyl (E)-2-methylpent-2-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl (E)-2-methylpent-2-enoate is sourced from PubChem (CID 90459718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).