butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene

C27H39NO7 — CID 160851195

IUPACbutyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCCCC.C=CC(N)=O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H12O2.C5H8O2.C4H6O2.C3H5NO/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2-3(4)5/h2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2-3H3;1H2,2H3,(H,5,6);2H,1H2,(H2,4,5)
InChIKeySJHAASSQHBPYIX-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.89
Rot. Bonds8

About butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene

butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene (PubChem CID 160851195) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene.

Molecular Properties

Compound Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
PubChem CID160851195
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Namebutyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCCCC.C=CC(N)=O.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H12O2.C5H8O2.C4H6O2.C3H5NO/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2-3(4)5/h2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2-3H3;1H2,2H3,(H,5,6);2H,1H2,(H2,4,5)
InChIKeySJHAASSQHBPYIX-UHFFFAOYSA-N
XLogP4.89
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;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

butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene
CID 170853270
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
styrene;tridecyl prop-2-enoate
CID 70120047
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene?
The IUPAC name of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene (CID 160851195) is butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene.
What is the SMILES notation for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene?
The canonical SMILES for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCCCC.C=CC(N)=O.C=Cc1ccccc1.
What is the InChIKey of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene?
The InChIKey is SJHAASSQHBPYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H12O2.C5H8O2.C4H6O2.C3H5NO/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3(2)4(5)6;1-2-3(4)5/h2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2-3H3;1H2,2H3,(H,5,6);2H,1H2,(H2,4,5).
What are the key properties of butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene?
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene has a molecular weight of 489.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene is sourced from PubChem (CID 160851195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).