buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene

C18H24O2 — CID 87554778

IUPACbuta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene
SMILESC=CC=C.C=Cc1ccccc1.CC/C=C(\C)C(=O)O
InChIInChI=1S/C8H8.C6H10O2.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-5(2)6(7)8;1-3-4-2/h2-7H,1H2;4H,3H2,1-2H3,(H,7,8);3-4H,1-2H2/b;5-4+;
InChIKeyBWKVKKKESOBIIH-YHVJRZKVSA-N
MW272.39 g/mol
LogP5.12
Rot. Bonds4

About buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene

buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene (PubChem CID 87554778) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene
PubChem CID87554778
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namebuta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene
SMILESC=CC=C.C=Cc1ccccc1.CC/C=C(\C)C(=O)O
InChIInChI=1S/C8H8.C6H10O2.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-5(2)6(7)8;1-3-4-2/h2-7H,1H2;4H,3H2,1-2H3,(H,7,8);3-4H,1-2H2/b;5-4+;
InChIKeyBWKVKKKESOBIIH-YHVJRZKVSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.12
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'}

Analyze buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpent-2-eneperoxoic acid;styrene
CID 174709413
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
5-hydroxy-2-methylpent-2-enoic acid;prop-2-enenitrile;styrene
CID 67678701
ethane-1,2-diol;bis(2-methylbut-2-enoic acid);styrene
CID 67895775
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
5-hydroxy-2-methylpent-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 67928086
hex-3-en-2-one;styrene
CID 159171709
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
prop-2-enoic acid;styrene
CID 160851252
ethane-1,2-diol;bis(2-methylprop-2-enoic acid);prop-2-enoic acid;styrene
CID 174785895
(E)-2-methylbut-2-enoic acid;(E)-2-methylhept-2-enoic acid;2-methylidenehexanoic acid;styrene
CID 70183777

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene?
The IUPAC name of buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene (CID 87554778) is buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene.
What is the SMILES notation for buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene?
The canonical SMILES for buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene is C=CC=C.C=Cc1ccccc1.CC/C=C(\C)C(=O)O.
What is the InChIKey of buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene?
The InChIKey is BWKVKKKESOBIIH-YHVJRZKVSA-N. The full InChI is InChI=1S/C8H8.C6H10O2.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-5(2)6(7)8;1-3-4-2/h2-7H,1H2;4H,3H2,1-2H3,(H,7,8);3-4H,1-2H2/b;5-4+;.
What are the key properties of buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene?
buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene has a molecular weight of 272.39 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;(E)-2-methylpent-2-enoic acid;styrene is sourced from PubChem (CID 87554778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).