2-hydroxyethyl 2-methylhexa-2,5-dienoate

C9H14O3 — CID 57086729

IUPAC2-hydroxyethyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OCCO
InChIInChI=1S/C9H14O3/c1-3-4-5-8(2)9(11)12-7-6-10/h3,5,10H,1,4,6-7H2,2H3
InChIKeyPCIFUTLGTQCECW-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.04
Rot. Bonds5

About 2-hydroxyethyl 2-methylhexa-2,5-dienoate

2-hydroxyethyl 2-methylhexa-2,5-dienoate (PubChem CID 57086729) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylhexa-2,5-dienoate
PubChem CID57086729
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-hydroxyethyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OCCO
InChIInChI=1S/C9H14O3/c1-3-4-5-8(2)9(11)12-7-6-10/h3,5,10H,1,4,6-7H2,2H3
InChIKeyPCIFUTLGTQCECW-UHFFFAOYSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.04
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-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
CID 173337637
(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
CID 173366431
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
CID 173326603
2-hydroxyethyl (5E)-2-methyl-6-phenylhexa-2,5-dienoate
CID 175223301
2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate
CID 57245444
2-hydroxyethyl 5-hydroxy-2-methylhept-2-enoate
CID 57211942
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
sulfo (2E)-2-methylhexa-2,5-dienoate
CID 87576331
cyano 2-methylhexa-2,5-dienoate
CID 173149992
cyano (2E)-2-methylhexa-2,5-dienoate
CID 87743267

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylhexa-2,5-dienoate?
The IUPAC name of 2-hydroxyethyl 2-methylhexa-2,5-dienoate (CID 57086729) is 2-hydroxyethyl 2-methylhexa-2,5-dienoate.
What is the SMILES notation for 2-hydroxyethyl 2-methylhexa-2,5-dienoate?
The canonical SMILES for 2-hydroxyethyl 2-methylhexa-2,5-dienoate is C=CCC=C(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-methylhexa-2,5-dienoate?
The InChIKey is PCIFUTLGTQCECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-8(2)9(11)12-7-6-10/h3,5,10H,1,4,6-7H2,2H3.
What are the key properties of 2-hydroxyethyl 2-methylhexa-2,5-dienoate?
2-hydroxyethyl 2-methylhexa-2,5-dienoate has a molecular weight of 170.21 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylhexa-2,5-dienoate is sourced from PubChem (CID 57086729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).