butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene

C32H48O9 — CID 158235097

About butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene (PubChem CID 158235097) has the molecular formula C32H48O9 and a molecular weight of 576.73 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene.

Molecular Properties

• Compound Name: butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
• PubChem CID: 158235097
• Molecular Formula: C32H48O9
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.33
• IUPAC Name: butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
• SMILES: C=C(C)C(=O)OCCCC.C=CC(=O)O.C=CC(=O)OCCCC.C=CC(=O)OCCCO.C=Cc1ccccc1
• InChI: InChI=1S/C8H14O2.C8H8.C7H12O2.C6H10O3.C3H4O2/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-2-6(8)9-5-3-4-7;1-2-3(4)5/h2,4-6H2,1,3H3;2-7H,1H2;4H,2-3,5-6H2,1H3;2,7H,1,3-5H2;2H,1H2,(H,4,5)
• InChIKey: GEWFBOAEGHBVPU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene?

The IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene (CID 158235097) is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene.

What is the SMILES notation for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene?

The canonical SMILES for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene is C=C(C)C(=O)OCCCC.C=CC(=O)O.C=CC(=O)OCCCC.C=CC(=O)OCCCO.C=Cc1ccccc1.

What is the InChIKey of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene?

The InChIKey is GEWFBOAEGHBVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C8H8.C7H12O2.C6H10O3.C3H4O2/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-2-6(8)9-5-3-4-7;1-2-3(4)5/h2,4-6H2,1,3H3;2-7H,1H2;4H,2-3,5-6H2,1H3;2,7H,1,3-5H2;2H,1H2,(H,4,5).

What are the key properties of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene?

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene has a molecular weight of 576.73 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene is sourced from PubChem (CID 158235097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).