butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene

C37H60O7 — CID 131724292

About butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene (PubChem CID 131724292) has the molecular formula C37H60O7 and a molecular weight of 616.88 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene.

Molecular Properties

• Compound Name: butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene
• PubChem CID: 131724292
• Molecular Formula: C37H60O7
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.43
• IUPAC Name: butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene
• SMILES: C=C(C)C(=O)OCCCC.C=C(C)CC(C)(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCCO.C=Cc1ccccc1
• InChI: InChI=1S/C8H14O2.C8H8.C8H16.C7H12O2.C6H10O3/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-7(2)6-8(3,4)5;1-3-5-6-9-7(8)4-2;1-2-6(8)9-5-3-4-7/h2,4-6H2,1,3H3;2-7H,1H2;1,6H2,2-5H3;4H,2-3,5-6H2,1H3;2,7H,1,3-5H2
• InChIKey: RWYKJLUVBJTOCH-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;styrene;2,4,4-trimethylpent-1-ene?

The IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene (CID 131724292) is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene.

What is the SMILES notation for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene?

The canonical SMILES for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene is C=C(C)C(=O)OCCCC.C=C(C)CC(C)(C)C.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;styrene;2,4,4-trimethylpent-1-ene?

The InChIKey is RWYKJLUVBJTOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C8H8.C8H16.C7H12O2.C6H10O3/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-7(2)6-8(3,4)5;1-3-5-6-9-7(8)4-2;1-2-6(8)9-5-3-4-7/h2,4-6H2,1,3H3;2-7H,1H2;1,6H2,2-5H3;4H,2-3,5-6H2,1H3;2,7H,1,3-5H2.

What are the key properties of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene?

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene has a molecular weight of 616.88 g/mol, XLogP of 8.85, 14 rotatable bonds, 1 hydrogen bond donors, and 7 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;styrene;2,4,4-trimethylpent-1-ene is sourced from PubChem (CID 131724292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).