methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate

C17H22O5 — CID 67780195

IUPACmethyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1OCCCCCOC(C)=O
InChIInChI=1S/C17H22O5/c1-14(18)21-12-6-3-7-13-22-16-9-5-4-8-15(16)10-11-17(19)20-2/h4-5,8-11H,3,6-7,12-13H2,1-2H3/b11-10+
InChIKeyVDVWIRCJBBISML-ZHACJKMWSA-N
MW306.36 g/mol
LogP2.98
Rot. Bonds9

About methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate

methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate (PubChem CID 67780195) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate
PubChem CID67780195
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namemethyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1OCCCCCOC(C)=O
InChIInChI=1S/C17H22O5/c1-14(18)21-12-6-3-7-13-22-16-9-5-4-8-15(16)10-11-17(19)20-2/h4-5,8-11H,3,6-7,12-13H2,1-2H3/b11-10+
InChIKeyVDVWIRCJBBISML-ZHACJKMWSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
2-[2-(2-iodoethenyl)phenoxy]ethyl acetate
CID 54286183
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
ethyl 3-[2-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 169481272
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
CID 72616107
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
2-[3-(2-methoxyphenyl)prop-2-enoyloxy]ethyl-dimethylazanium
CID 3350650

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate (CID 67780195) is methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1OCCCCCOC(C)=O.
What is the InChIKey of methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate?
The InChIKey is VDVWIRCJBBISML-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H22O5/c1-14(18)21-12-6-3-7-13-22-16-9-5-4-8-15(16)10-11-17(19)20-2/h4-5,8-11H,3,6-7,12-13H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate?
methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 67780195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).