benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene

C23H28O2 — CID 159846921

IUPACbenzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=CC=C.C=Cc1ccccc1.c1ccccc1
InChIInChI=1S/C8H8.C6H6.C5H8O2.C4H6/c1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;1-4(2)5(6)7-3;1-3-4-2/h2-7H,1H2;1-6H;1H2,2-3H3;3-4H,1-2H2
InChIKeyNPKSCBPMWKIDQY-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.11
Rot. Bonds3

About benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene

benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene (PubChem CID 159846921) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Namebenzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
PubChem CID159846921
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Namebenzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OC.C=CC=C.C=Cc1ccccc1.c1ccccc1
InChIInChI=1S/C8H8.C6H6.C5H8O2.C4H6/c1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;1-4(2)5(6)7-3;1-3-4-2/h2-7H,1H2;1-6H;1H2,2-3H3;3-4H,1-2H2
InChIKeyNPKSCBPMWKIDQY-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
(2S)-2-amino-3-hydroxypropanoic acid;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 173200014
(E)-2-methylbut-2-enamide;methyl 2-methylprop-2-enoate;styrene
CID 23364974
methyl 2-methylprop-2-enoate;pyrrole-2,5-dione;styrene
CID 175334987
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene
CID 158716634
1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
CID 6454412
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene
CID 88501534
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene
CID 87485822

Frequently Asked Questions

What is the IUPAC name of benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene?
The IUPAC name of benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene (CID 159846921) is benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OC.C=CC=C.C=Cc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene?
The InChIKey is NPKSCBPMWKIDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H6.C5H8O2.C4H6/c1-2-8-6-4-3-5-7-8;1-2-4-6-5-3-1;1-4(2)5(6)7-3;1-3-4-2/h2-7H,1H2;1-6H;1H2,2-3H3;3-4H,1-2H2.
What are the key properties of benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene?
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene has a molecular weight of 336.48 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 159846921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).