pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate

C20H30O4 — CID 19363451

IUPACpentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
SMILESCCCCCOC(=O)/C=C/c1ccc(OC)c(OCCCCC)c1
InChIInChI=1S/C20H30O4/c1-4-6-8-14-23-19-16-17(10-12-18(19)22-3)11-13-20(21)24-15-9-7-5-2/h10-13,16H,4-9,14-15H2,1-3H3/b13-11+
InChIKeyZAKUTCBBIXPHQD-ACCUITESSA-N
MW334.46 g/mol
LogP5.01
Rot. Bonds12

About pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate

pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate (PubChem CID 19363451) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
PubChem CID19363451
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namepentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
SMILESCCCCCOC(=O)/C=C/c1ccc(OC)c(OCCCCC)c1
InChIInChI=1S/C20H30O4/c1-4-6-8-14-23-19-16-17(10-12-18(19)22-3)11-13-20(21)24-15-9-7-5-2/h10-13,16H,4-9,14-15H2,1-3H3/b13-11+
InChIKeyZAKUTCBBIXPHQD-ACCUITESSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931

Frequently Asked Questions

What is the IUPAC name of pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate?
The IUPAC name of pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate (CID 19363451) is pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate.
What is the SMILES notation for pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate?
The canonical SMILES for pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate is CCCCCOC(=O)/C=C/c1ccc(OC)c(OCCCCC)c1.
What is the InChIKey of pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate?
The InChIKey is ZAKUTCBBIXPHQD-ACCUITESSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-6-8-14-23-19-16-17(10-12-18(19)22-3)11-13-20(21)24-15-9-7-5-2/h10-13,16H,4-9,14-15H2,1-3H3/b13-11+.
What are the key properties of pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate?
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19363451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).