benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate

C47H78O8 — CID 175471181

IUPACbenzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCC.C=C(C)C(=O)OCc1ccccc1.CCCCCCCCCCCCCCO.O=C1C=CC(=O)O1
InChIInChI=1S/C18H34O2.C14H30O.C11H12O2.C4H2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-9(2)11(12)13-8-10-6-4-3-5-7-10;5-3-1-2-4(6)7-3/h2,4-16H2,1,3H3;15H,2-14H2,1H3;3-7H,1,8H2,2H3;1-2H
InChIKeyCTHLXMRHVJIWIV-UHFFFAOYSA-N
MW771.13 g/mol
LogP12.42
Rot. Bonds29

About benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate

benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate (PubChem CID 175471181) has the molecular formula C47H78O8 and a molecular weight of 771.13 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate
PubChem CID175471181
Molecular FormulaC47H78O8
Molecular Weight771.13 g/mol
Exact Mass770.57
IUPAC Namebenzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCC.C=C(C)C(=O)OCc1ccccc1.CCCCCCCCCCCCCCO.O=C1C=CC(=O)O1
InChIInChI=1S/C18H34O2.C14H30O.C11H12O2.C4H2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-9(2)11(12)13-8-10-6-4-3-5-7-10;5-3-1-2-4(6)7-3/h2,4-16H2,1,3H3;15H,2-14H2,1H3;3-7H,1,8H2,2H3;1-2H
InChIKeyCTHLXMRHVJIWIV-UHFFFAOYSA-N
XLogP12.42
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.13
LogP ≤ 512.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

benzyl 2-methylprop-2-enoate;3-tetradecylfuran-2,5-dione;tetradecyl 2-methylprop-2-enoate
CID 175214321
benzyl 2-methylprop-2-enoate;butane
CID 174907722
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
tetrakis(butan-1-ol);methanol;methyl 2-methylprop-2-enoate;4-phenylbutan-1-ol;4-phenylbutyl 2-methylprop-2-enoate;titanium
CID 158019105
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
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
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
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
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate?
The IUPAC name of benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate (CID 175471181) is benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate?
The canonical SMILES for benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCCC.C=C(C)C(=O)OCc1ccccc1.CCCCCCCCCCCCCCO.O=C1C=CC(=O)O1.
What is the InChIKey of benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate?
The InChIKey is CTHLXMRHVJIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C14H30O.C11H12O2.C4H2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-9(2)11(12)13-8-10-6-4-3-5-7-10;5-3-1-2-4(6)7-3/h2,4-16H2,1,3H3;15H,2-14H2,1H3;3-7H,1,8H2,2H3;1-2H.
What are the key properties of benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate?
benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate has a molecular weight of 771.13 g/mol, XLogP of 12.42, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;furan-2,5-dione;tetradecan-1-ol;tetradecyl 2-methylprop-2-enoate is sourced from PubChem (CID 175471181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).