5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene

C21H30O5 — CID 67928086

IUPAC5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
SMILESC=C(CCCC)C(=O)O.C=Cc1ccccc1.CC(=CCCO)C(=O)O
InChIInChI=1S/C8H8.C7H12O2.C6H10O3/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-5(6(8)9)3-2-4-7/h2-7H,1H2;2-5H2,1H3,(H,8,9);3,7H,2,4H2,1H3,(H,8,9)
InChIKeyVNDFLNKNUNCPHX-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.55
Rot. Bonds8

About 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene

5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene (PubChem CID 67928086) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene.

Molecular Properties

Compound Name5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
PubChem CID67928086
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
SMILESC=C(CCCC)C(=O)O.C=Cc1ccccc1.CC(=CCCO)C(=O)O
InChIInChI=1S/C8H8.C7H12O2.C6H10O3/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-5(6(8)9)3-2-4-7/h2-7H,1H2;2-5H2,1H3,(H,8,9);3,7H,2,4H2,1H3,(H,8,9)
InChIKeyVNDFLNKNUNCPHX-UHFFFAOYSA-N
XLogP4.55
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777
5-(tert-butylamino)-2-methylpent-2-enoic acid;2-methylbut-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 69127599
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
CID 89370738
5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene
CID 67678701
2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
CID 70576407
6-hydroxy-2-methylidenehexanoic acid;5-hydroxy-2-methylpent-2-enoic acid
CID 173047052
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
ethenyl acetate;5-hydroxy-2-methylpent-2-enoic acid;bis(prop-2-enamide);styrene
CID 67729044
buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene
CID 87554778
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene?
The IUPAC name of 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene (CID 67928086) is 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene.
What is the SMILES notation for 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene?
The canonical SMILES for 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene is C=C(CCCC)C(=O)O.C=Cc1ccccc1.CC(=CCCO)C(=O)O.
What is the InChIKey of 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene?
The InChIKey is VNDFLNKNUNCPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H12O2.C6H10O3/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-5(6(8)9)3-2-4-7/h2-7H,1H2;2-5H2,1H3,(H,8,9);3,7H,2,4H2,1H3,(H,8,9).
What are the key properties of 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene?
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene has a molecular weight of 362.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene is sourced from PubChem (CID 67928086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).