benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate

C47H76O7 — CID 175214321

IUPACbenzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCC.C=C(C)C(=O)OCc1ccccc1.CCCCCCCCCCCCCCC1=CC(=O)OC1=O
InChIInChI=1S/C18H30O3.C18H34O2.C11H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(19)21-18(16)20;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3;1-9(2)11(12)13-8-10-6-4-3-5-7-10/h15H,2-14H2,1H3;2,4-16H2,1,3H3;3-7H,1,8H2,2H3
InChIKeyHIQYBRHXPQZBDV-UHFFFAOYSA-N
MW753.12 g/mol
LogP13.20
Rot. Bonds30

About benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate

benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate (PubChem CID 175214321) has the molecular formula C47H76O7 and a molecular weight of 753.12 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate
PubChem CID175214321
Molecular FormulaC47H76O7
Molecular Weight753.12 g/mol
Exact Mass752.56
IUPAC Namebenzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCC.C=C(C)C(=O)OCc1ccccc1.CCCCCCCCCCCCCCC1=CC(=O)OC1=O
InChIInChI=1S/C18H30O3.C18H34O2.C11H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(19)21-18(16)20;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3;1-9(2)11(12)13-8-10-6-4-3-5-7-10/h15H,2-14H2,1H3;2,4-16H2,1,3H3;3-7H,1,8H2,2H3
InChIKeyHIQYBRHXPQZBDV-UHFFFAOYSA-N
XLogP13.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.12
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate 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

benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate
CID 175471181
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
CID 175978198
CID 175978198
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
benzyl 2-methylprop-2-enoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-pentoxyethoxy)ethyl 2-methylprop-2-enoate;2-[2-(2-phenoxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 160754242

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate?
The IUPAC name of benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate (CID 175214321) is benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate?
The canonical SMILES for benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCC.C=C(C)C(=O)OCc1ccccc1.CCCCCCCCCCCCCCC1=CC(=O)OC1=O.
What is the InChIKey of benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate?
The InChIKey is HIQYBRHXPQZBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3.C18H34O2.C11H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17(19)21-18(16)20;1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3;1-9(2)11(12)13-8-10-6-4-3-5-7-10/h15H,2-14H2,1H3;2,4-16H2,1,3H3;3-7H,1,8H2,2H3.
What are the key properties of benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate?
benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate has a molecular weight of 753.12 g/mol, XLogP of 13.20, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate is sourced from PubChem (CID 175214321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).