(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene

C28H42O6 — CID 70183777

IUPAC(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
SMILESC/C=C(\C)C(=O)O.C=C(CCCC)C(=O)O.C=Cc1ccccc1.CCCC/C=C(\C)C(=O)O
InChIInChI=1S/C8H14O2.C8H8.C7H12O2.C5H8O2/c1-3-4-5-6-7(2)8(9)10;1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h6H,3-5H2,1-2H3,(H,9,10);2-7H,1H2;2-5H2,1H3,(H,8,9);3H,1-2H3,(H,6,7)/b7-6+;;;4-3+
InChIKeyICMOMATZRJCFLX-DQAPWGHFSA-N
MW474.64 g/mol
LogP7.39
Rot. Bonds10

About (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene

(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene (PubChem CID 70183777) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene.

Molecular Properties

Compound Name(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
PubChem CID70183777
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
SMILESC/C=C(\C)C(=O)O.C=C(CCCC)C(=O)O.C=Cc1ccccc1.CCCC/C=C(\C)C(=O)O
InChIInChI=1S/C8H14O2.C8H8.C7H12O2.C5H8O2/c1-3-4-5-6-7(2)8(9)10;1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h6H,3-5H2,1-2H3,(H,9,10);2-7H,1H2;2-5H2,1H3,(H,8,9);3H,1-2H3,(H,6,7)/b7-6+;;;4-3+
InChIKeyICMOMATZRJCFLX-DQAPWGHFSA-N
XLogP7.39
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 67928086
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
hept-2-enoic acid;2-methylbut-2-enoic acid;styrene
CID 67206823
2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
CID 70576407
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene
CID 87554778
2-methylideneheptanoic acid;prop-1-enylbenzene
CID 70583172
5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene
CID 67678701

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene?
The IUPAC name of (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene (CID 70183777) is (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene.
What is the SMILES notation for (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene?
The canonical SMILES for (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene is C/C=C(\C)C(=O)O.C=C(CCCC)C(=O)O.C=Cc1ccccc1.CCCC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene?
The InChIKey is ICMOMATZRJCFLX-DQAPWGHFSA-N. The full InChI is InChI=1S/C8H14O2.C8H8.C7H12O2.C5H8O2/c1-3-4-5-6-7(2)8(9)10;1-2-8-6-4-3-5-7-8;1-3-4-5-6(2)7(8)9;1-3-4(2)5(6)7/h6H,3-5H2,1-2H3,(H,9,10);2-7H,1H2;2-5H2,1H3,(H,8,9);3H,1-2H3,(H,6,7)/b7-6+;;;4-3+.
What are the key properties of (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene?
(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene has a molecular weight of 474.64 g/mol, XLogP of 7.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene is sourced from PubChem (CID 70183777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).