2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene

C21H28O6 — CID 89370738

IUPAC2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
SMILESC=C(CCC(=O)O)C(=O)O.C=C(CCCC)C(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H12O2.C6H8O4/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-4(6(9)10)2-3-5(7)8/h2-7H,1H2;2-5H2,1H3,(H,8,9);1-3H2,(H,7,8)(H,9,10)
InChIKeyWGERKIDUNXLORC-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.64
Rot. Bonds9

About 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene

2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene (PubChem CID 89370738) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene.

Molecular Properties

Compound Name2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
PubChem CID89370738
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene
SMILESC=C(CCC(=O)O)C(=O)O.C=C(CCCC)C(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H12O2.C6H8O4/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-4(6(9)10)2-3-5(7)8/h2-7H,1H2;2-5H2,1H3,(H,8,9);1-3H2,(H,7,8)(H,9,10)
InChIKeyWGERKIDUNXLORC-UHFFFAOYSA-N
XLogP4.64
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.64
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

2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741
2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
CID 70576407
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 67928086
(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777
2-methylidenehexanoic acid;prop-2-enylbenzene
CID 67727241
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
2-methylideneheptanoic acid;prop-1-enylbenzene
CID 70583172
2-methylidenebutanedioic acid;styrene
CID 22647756
(Z)-octadec-9-enoic acid;styrene
CID 169085427
2-methylidenehexanoic acid;zinc
CID 174824467
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
ethane;2-methylidenehexanoic acid
CID 162072915

Frequently Asked Questions

What is the IUPAC name of 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene?
The IUPAC name of 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene (CID 89370738) is 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene.
What is the SMILES notation for 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene?
The canonical SMILES for 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene is C=C(CCC(=O)O)C(=O)O.C=C(CCCC)C(=O)O.C=Cc1ccccc1.
What is the InChIKey of 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene?
The InChIKey is WGERKIDUNXLORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H12O2.C6H8O4/c1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-4(6(9)10)2-3-5(7)8/h2-7H,1H2;2-5H2,1H3,(H,8,9);1-3H2,(H,7,8)(H,9,10).
What are the key properties of 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene?
2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene has a molecular weight of 376.45 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexanoic acid;2-methylidenepentanedioic acid;styrene is sourced from PubChem (CID 89370738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).