undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate

C21H30O3 — CID 100917126

IUPACundec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CCCCCCCCCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-18-24-21(22)17-14-19-12-15-20(23-2)16-13-19/h3,12-17H,1,4-11,18H2,2H3/b17-14+
InChIKeyVANUNKCHDVNZQK-SAPNQHFASA-N
MW330.47 g/mol
LogP5.56
Rot. Bonds13

About undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate

undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 100917126) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameundec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID100917126
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nameundec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CCCCCCCCCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-18-24-21(22)17-14-19-12-15-20(23-2)16-13-19/h3,12-17H,1,4-11,18H2,2H3/b17-14+
InChIKeyVANUNKCHDVNZQK-SAPNQHFASA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471

Frequently Asked Questions

What is the IUPAC name of undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 100917126) is undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate is C=CCCCCCCCCCOC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is VANUNKCHDVNZQK-SAPNQHFASA-N. The full InChI is InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-18-24-21(22)17-14-19-12-15-20(23-2)16-13-19/h3,12-17H,1,4-11,18H2,2H3/b17-14+.
What are the key properties of undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate?
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 330.47 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 100917126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).