1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene

C36H44O2 — CID 173451508

IUPAC1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene
SMILESC=CC(=C)CCC.C=CC(=O)O.C=Cc1ccc(CC)cc1.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C10H12.2C8H8.C7H12.C3H4O2/c1-3-9-5-7-10(4-2)8-6-9;2*1-2-8-6-4-3-5-7-8;1-4-6-7(3)5-2;1-2-3(4)5/h3,5-8H,1,4H2,2H3;2*2-7H,1H2;5H,2-4,6H2,1H3;2H,1H2,(H,4,5)
InChIKeyVFGVUEIMGYNNGI-UHFFFAOYSA-N
MW508.75 g/mol
LogP10.34
Rot. Bonds8

About 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene

1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene (PubChem CID 173451508) has the molecular formula C36H44O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene.

Molecular Properties

Compound Name1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene
PubChem CID173451508
Molecular FormulaC36H44O2
Molecular Weight508.75 g/mol
Exact Mass508.33
IUPAC Name1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene
SMILESC=CC(=C)CCC.C=CC(=O)O.C=Cc1ccc(CC)cc1.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C10H12.2C8H8.C7H12.C3H4O2/c1-3-9-5-7-10(4-2)8-6-9;2*1-2-8-6-4-3-5-7-8;1-4-6-7(3)5-2;1-2-3(4)5/h3,5-8H,1,4H2,2H3;2*2-7H,1H2;5H,2-4,6H2,1H3;2H,1H2,(H,4,5)
InChIKeyVFGVUEIMGYNNGI-UHFFFAOYSA-N
XLogP10.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene?
The IUPAC name of 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene (CID 173451508) is 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene.
What is the SMILES notation for 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene?
The canonical SMILES for 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene is C=CC(=C)CCC.C=CC(=O)O.C=Cc1ccc(CC)cc1.C=Cc1ccccc1.C=Cc1ccccc1.
What is the InChIKey of 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene?
The InChIKey is VFGVUEIMGYNNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.2C8H8.C7H12.C3H4O2/c1-3-9-5-7-10(4-2)8-6-9;2*1-2-8-6-4-3-5-7-8;1-4-6-7(3)5-2;1-2-3(4)5/h3,5-8H,1,4H2,2H3;2*2-7H,1H2;5H,2-4,6H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene?
1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene has a molecular weight of 508.75 g/mol, XLogP of 10.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-ethylbenzene;3-methylidenehex-1-ene;prop-2-enoic acid;styrene is sourced from PubChem (CID 173451508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).