2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene

C27H38O8 — CID 70576407

IUPAC2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(CCCCC)C(=O)O.C=CC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H14O2.C8H8.2C4H6O2.C3H4O2/c1-3-4-5-6-7(2)8(9)10;1-2-8-6-4-3-5-7-8;2*1-3(2)4(5)6;1-2-3(4)5/h2-6H2,1H3,(H,9,10);2-7H,1H2;2*1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyNWJDDJIIEFWPIT-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.09
Rot. Bonds9

About 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene

2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene (PubChem CID 70576407) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene.

Molecular Properties

Compound Name2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
PubChem CID70576407
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(CCCCC)C(=O)O.C=CC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C8H14O2.C8H8.2C4H6O2.C3H4O2/c1-3-4-5-6-7(2)8(9)10;1-2-8-6-4-3-5-7-8;2*1-3(2)4(5)6;1-2-3(4)5/h2-6H2,1H3,(H,9,10);2-7H,1H2;2*1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyNWJDDJIIEFWPIT-UHFFFAOYSA-N
XLogP6.09
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
prop-2-enoic acid;styrene
CID 160851252
N-dodecyl-2-methylprop-2-enamide;styrene
CID 174861897
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CID 67727241

Frequently Asked Questions

What is the IUPAC name of 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene?
The IUPAC name of 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene (CID 70576407) is 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene.
What is the SMILES notation for 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene?
The canonical SMILES for 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(CCCCC)C(=O)O.C=CC(=O)O.C=Cc1ccccc1.
What is the InChIKey of 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene?
The InChIKey is NWJDDJIIEFWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C8H8.2C4H6O2.C3H4O2/c1-3-4-5-6-7(2)8(9)10;1-2-8-6-4-3-5-7-8;2*1-3(2)4(5)6;1-2-3(4)5/h2-6H2,1H3,(H,9,10);2-7H,1H2;2*1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene?
2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene has a molecular weight of 490.59 g/mol, XLogP of 6.09, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene is sourced from PubChem (CID 70576407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).