tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene

C24H30O2 — CID 174427640

IUPACtert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene
SMILESC=C(C)c1ccccc1.C=CC(=O)OC(C)(C)C.C=Cc1ccccc1
InChIInChI=1S/C9H10.C8H8.C7H12O2/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4/h3-7H,1H2,2H3;2-7H,1H2;5H,1H2,2-4H3
InChIKeyDWKWWJZAVIFKOA-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.56
Rot. Bonds3

About tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene

tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene (PubChem CID 174427640) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene
PubChem CID174427640
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Nametert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene
SMILESC=C(C)c1ccccc1.C=CC(=O)OC(C)(C)C.C=Cc1ccccc1
InChIInChI=1S/C9H10.C8H8.C7H12O2/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4/h3-7H,1H2,2H3;2-7H,1H2;5H,1H2,2-4H3
InChIKeyDWKWWJZAVIFKOA-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
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methyl prop-2-enoate;prop-1-en-2-ylbenzene
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CID 67581817
1-phenylethanone;styrene
CID 19811140
prop-2-enoic acid;styrene
CID 160851252
tert-butyl prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;terephthalaldehyde
CID 174337591
azane;methyl prop-2-enoate;styrene
CID 70448676
tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
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CID 144999518

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene?
The IUPAC name of tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene (CID 174427640) is tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene.
What is the SMILES notation for tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene?
The canonical SMILES for tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene is C=C(C)c1ccccc1.C=CC(=O)OC(C)(C)C.C=Cc1ccccc1.
What is the InChIKey of tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene?
The InChIKey is DWKWWJZAVIFKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C8H8.C7H12O2/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4/h3-7H,1H2,2H3;2-7H,1H2;5H,1H2,2-4H3.
What are the key properties of tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene?
tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene has a molecular weight of 350.50 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene is sourced from PubChem (CID 174427640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).