ethyl 5-hydroxy-4,4-dimethylpent-2-enoate

C9H16O3 — CID 54252815

IUPACethyl 5-hydroxy-4,4-dimethylpent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)CO
InChIInChI=1S/C9H16O3/c1-4-12-8(11)5-6-9(2,3)7-10/h5-6,10H,4,7H2,1-3H3
InChIKeyQXYVMGNNVKUOKQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.12
Rot. Bonds4

About ethyl 5-hydroxy-4,4-dimethylpent-2-enoate

ethyl 5-hydroxy-4,4-dimethylpent-2-enoate (PubChem CID 54252815) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 5-hydroxy-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4,4-dimethylpent-2-enoate
PubChem CID54252815
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 5-hydroxy-4,4-dimethylpent-2-enoate
SMILESCCOC(=O)C=CC(C)(C)CO
InChIInChI=1S/C9H16O3/c1-4-12-8(11)5-6-9(2,3)7-10/h5-6,10H,4,7H2,1-3H3
InChIKeyQXYVMGNNVKUOKQ-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.12
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 (E)-5-hydroxy-4-methoxy-4-methylpent-2-enoate
CID 102461537
ethyl 4-amino-4-methylpent-2-enoate
CID 175544882
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl 4,4,5,5-tetrafluoropent-2-enoate
CID 123355611
ethyl 11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoate
CID 139909044
ethyl (E)-4-anilino-5-hydroxy-4-methylpent-2-enoate
CID 102461541
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4,4-dimethylpent-2-enoate?
The IUPAC name of ethyl 5-hydroxy-4,4-dimethylpent-2-enoate (CID 54252815) is ethyl 5-hydroxy-4,4-dimethylpent-2-enoate.
What is the SMILES notation for ethyl 5-hydroxy-4,4-dimethylpent-2-enoate?
The canonical SMILES for ethyl 5-hydroxy-4,4-dimethylpent-2-enoate is CCOC(=O)C=CC(C)(C)CO.
What is the InChIKey of ethyl 5-hydroxy-4,4-dimethylpent-2-enoate?
The InChIKey is QXYVMGNNVKUOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-12-8(11)5-6-9(2,3)7-10/h5-6,10H,4,7H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-4,4-dimethylpent-2-enoate?
ethyl 5-hydroxy-4,4-dimethylpent-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 54252815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).