5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene

C17H21NO3 — CID 67678701

IUPAC5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene
SMILESC=CC#N.C=Cc1ccccc1.CC(=CCCO)C(=O)O
InChIInChI=1S/C8H8.C6H10O3.C3H3N/c1-2-8-6-4-3-5-7-8;1-5(6(8)9)3-2-4-7;1-2-3-4/h2-7H,1H2;3,7H,2,4H2,1H3,(H,8,9);2H,1H2
InChIKeyYESJSCRFTPRVTE-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.43
Rot. Bonds4

About 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene

5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene (PubChem CID 67678701) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene.

Molecular Properties

Compound Name5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene
PubChem CID67678701
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene
SMILESC=CC#N.C=Cc1ccccc1.CC(=CCCO)C(=O)O
InChIInChI=1S/C8H8.C6H10O3.C3H3N/c1-2-8-6-4-3-5-7-8;1-5(6(8)9)3-2-4-7;1-2-3-4/h2-7H,1H2;3,7H,2,4H2,1H3,(H,8,9);2H,1H2
InChIKeyYESJSCRFTPRVTE-UHFFFAOYSA-N
XLogP3.43
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene?
The IUPAC name of 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene (CID 67678701) is 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene.
What is the SMILES notation for 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene?
The canonical SMILES for 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene is C=CC#N.C=Cc1ccccc1.CC(=CCCO)C(=O)O.
What is the InChIKey of 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene?
The InChIKey is YESJSCRFTPRVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H10O3.C3H3N/c1-2-8-6-4-3-5-7-8;1-5(6(8)9)3-2-4-7;1-2-3-4/h2-7H,1H2;3,7H,2,4H2,1H3,(H,8,9);2H,1H2.
What are the key properties of 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene?
5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene has a molecular weight of 287.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene is sourced from PubChem (CID 67678701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).