8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene

C18H17NO2 — CID 121248899

IUPAC8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene
SMILESC=C(C=CC#N)C=CC=CC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C10H9NO2.C8H8/c1-9(6-4-8-11)5-2-3-7-10(12)13;1-2-8-6-4-3-5-7-8/h2-7H,1H2,(H,12,13);2-7H,1H2
InChIKeyQVMYXOGHWFYRLW-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.15
Rot. Bonds5

About 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene

8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene (PubChem CID 121248899) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene.

Molecular Properties

Compound Name8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene
PubChem CID121248899
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene
SMILESC=C(C=CC#N)C=CC=CC(=O)O.C=Cc1ccccc1
InChIInChI=1S/C10H9NO2.C8H8/c1-9(6-4-8-11)5-2-3-7-10(12)13;1-2-8-6-4-3-5-7-8/h2-7H,1H2,(H,12,13);2-7H,1H2
InChIKeyQVMYXOGHWFYRLW-UHFFFAOYSA-N
XLogP4.15
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-cyano-6-methylideneocta-2,4,7-trienoic acid
CID 121248900
(Z)-but-2-enedioic acid;styrene
CID 67731875
carbonic acid;prop-2-enenitrile;styrene
CID 69021114
4-ethenylphenol;5-phenylpenta-2,4-dienoic acid
CID 86612192
oxalonitrile;prop-1-ene;prop-2-enoic acid;styrene
CID 159869966
prop-2-enenitrile;styrene
CID 69431186
prop-2-enoic acid;styrene
CID 160851252
4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene
CID 87583009
4-hydroxy-5-phenylpenta-2,4-dienoic acid;styrene
CID 158962014
but-2-enedioic acid;ethane-1,2-diol;styrene
CID 157276113
2-hydroxyprop-2-enoic acid;styrene
CID 67611169
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064

Frequently Asked Questions

What is the IUPAC name of 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene?
The IUPAC name of 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene (CID 121248899) is 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene.
What is the SMILES notation for 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene?
The canonical SMILES for 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene is C=C(C=CC#N)C=CC=CC(=O)O.C=Cc1ccccc1.
What is the InChIKey of 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene?
The InChIKey is QVMYXOGHWFYRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C8H8/c1-9(6-4-8-11)5-2-3-7-10(12)13;1-2-8-6-4-3-5-7-8/h2-7H,1H2,(H,12,13);2-7H,1H2.
What are the key properties of 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene?
8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene has a molecular weight of 279.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene is sourced from PubChem (CID 121248899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).