buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene

C25H28O3 — CID 174763598

IUPACbuta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OCC1CO1.C=CC=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C10H10.C8H8.C7H10O3/c1-2-3-7-10-8-5-4-6-9-10;1-2-8-6-4-3-5-7-8;1-5(2)7(8)10-4-6-3-9-6/h2-9H,1H2;2-7H,1H2;6H,1,3-4H2,2H3
InChIKeyGKTRDFQHPPPDEI-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.72
Rot. Bonds6

About buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene

buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene (PubChem CID 174763598) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Namebuta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
PubChem CID174763598
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Namebuta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OCC1CO1.C=CC=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C10H10.C8H8.C7H10O3/c1-2-3-7-10-8-5-4-6-9-10;1-2-8-6-4-3-5-7-8;1-5(2)7(8)10-4-6-3-9-6/h2-9H,1H2;2-7H,1H2;6H,1,3-4H2,2H3
InChIKeyGKTRDFQHPPPDEI-UHFFFAOYSA-N
XLogP5.72
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexa-1,3,5-trienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87932793
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 175243569
2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87902348
1-(chloromethyl)-4-ethenylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87558099
1,2-bis(ethenyl)benzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;propa-1,2-diene
CID 174901065
oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
CID 86748319
buta-1,3-diene;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate
CID 170852494
oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine
CID 175327746
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
bis(2-(methoxymethyl)oxirane);styrene
CID 174797956
2-(methoxymethyl)oxirane;styrene
CID 174459106
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene?
The IUPAC name of buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene (CID 174763598) is buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OCC1CO1.C=CC=Cc1ccccc1.C=Cc1ccccc1.
What is the InChIKey of buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene?
The InChIKey is GKTRDFQHPPPDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C8H8.C7H10O3/c1-2-3-7-10-8-5-4-6-9-10;1-2-8-6-4-3-5-7-8;1-5(2)7(8)10-4-6-3-9-6/h2-9H,1H2;2-7H,1H2;6H,1,3-4H2,2H3.
What are the key properties of buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene?
buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene has a molecular weight of 376.50 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 174763598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).