benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate

C23H30O8 — CID 70274050

IUPACbenzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC.C=CC(=O)OCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C10H10O2.C9H16O2.C4H4O4/c1-2-10(11)12-8-9-6-4-3-5-7-9;1-3-5-6-7-8-11-9(10)4-2;5-3(6)1-2-4(7)8/h2-7H,1,8H2;4H,2-3,5-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyXCJWQEUAEAQHLM-KSBRXOFISA-N
MW434.49 g/mol
LogP3.92
Rot. Bonds11

About benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate

benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate (PubChem CID 70274050) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate.

Molecular Properties

Compound Namebenzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
PubChem CID70274050
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Namebenzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCC.C=CC(=O)OCc1ccccc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C10H10O2.C9H16O2.C4H4O4/c1-2-10(11)12-8-9-6-4-3-5-7-9;1-3-5-6-7-8-11-9(10)4-2;5-3(6)1-2-4(7)8/h2-7H,1,8H2;4H,2-3,5-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyXCJWQEUAEAQHLM-KSBRXOFISA-N
XLogP3.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.92
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'}

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Related Compounds

4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
styrene;tridecyl prop-2-enoate
CID 70120047
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010

Frequently Asked Questions

What is the IUPAC name of benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate?
The IUPAC name of benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate (CID 70274050) is benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate.
What is the SMILES notation for benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate?
The canonical SMILES for benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate is C=CC(=O)OCCCCCC.C=CC(=O)OCc1ccccc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate?
The InChIKey is XCJWQEUAEAQHLM-KSBRXOFISA-N. The full InChI is InChI=1S/C10H10O2.C9H16O2.C4H4O4/c1-2-10(11)12-8-9-6-4-3-5-7-9;1-3-5-6-7-8-11-9(10)4-2;5-3(6)1-2-4(7)8/h2-7H,1,8H2;4H,2-3,5-8H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate?
benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate has a molecular weight of 434.49 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate is sourced from PubChem (CID 70274050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).