4-oxohepta-2,5-dienedioic acid;phenol;styrene

C27H26O7 — CID 160597958

IUPAC4-oxohepta-2,5-dienedioic acid;phenol;styrene
SMILESC=Cc1ccccc1.O=C(O)C=CC(=O)C=CC(=O)O.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C8H8.C7H6O5.2C6H6O/c1-2-8-6-4-3-5-7-8;8-5(1-3-6(9)10)2-4-7(11)12;2*7-6-4-2-1-3-5-6/h2-7H,1H2;1-4H,(H,9,10)(H,11,12);2*1-5,7H
InChIKeyRDWSYVNDMJWSPZ-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.95
Rot. Bonds5

About 4-oxohepta-2,5-dienedioic acid;phenol;styrene

4-oxohepta-2,5-dienedioic acid;phenol;styrene (PubChem CID 160597958) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-oxohepta-2,5-dienedioic acid;phenol;styrene.

Molecular Properties

Compound Name4-oxohepta-2,5-dienedioic acid;phenol;styrene
PubChem CID160597958
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name4-oxohepta-2,5-dienedioic acid;phenol;styrene
SMILESC=Cc1ccccc1.O=C(O)C=CC(=O)C=CC(=O)O.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C8H8.C7H6O5.2C6H6O/c1-2-8-6-4-3-5-7-8;8-5(1-3-6(9)10)2-4-7(11)12;2*7-6-4-2-1-3-5-6/h2-7H,1H2;1-4H,(H,9,10)(H,11,12);2*1-5,7H
InChIKeyRDWSYVNDMJWSPZ-UHFFFAOYSA-N
XLogP4.95
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-oxohepta-2,5-dienedioic acid;phenol;styrene?
The IUPAC name of 4-oxohepta-2,5-dienedioic acid;phenol;styrene (CID 160597958) is 4-oxohepta-2,5-dienedioic acid;phenol;styrene.
What is the SMILES notation for 4-oxohepta-2,5-dienedioic acid;phenol;styrene?
The canonical SMILES for 4-oxohepta-2,5-dienedioic acid;phenol;styrene is C=Cc1ccccc1.O=C(O)C=CC(=O)C=CC(=O)O.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of 4-oxohepta-2,5-dienedioic acid;phenol;styrene?
The InChIKey is RDWSYVNDMJWSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H6O5.2C6H6O/c1-2-8-6-4-3-5-7-8;8-5(1-3-6(9)10)2-4-7(11)12;2*7-6-4-2-1-3-5-6/h2-7H,1H2;1-4H,(H,9,10)(H,11,12);2*1-5,7H.
What are the key properties of 4-oxohepta-2,5-dienedioic acid;phenol;styrene?
4-oxohepta-2,5-dienedioic acid;phenol;styrene has a molecular weight of 462.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohepta-2,5-dienedioic acid;phenol;styrene is sourced from PubChem (CID 160597958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).