[(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate

C17H22O4 — CID 174735694

IUPAC[(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate
SMILESCCCc1ccccc1OC/C=C/COC(=O)CC(C)=O
InChIInChI=1S/C17H22O4/c1-3-8-15-9-4-5-10-16(15)20-11-6-7-12-21-17(19)13-14(2)18/h4-7,9-10H,3,8,11-13H2,1-2H3/b7-6+
InChIKeyKCPBYXRQLMPXIP-VOTSOKGWSA-N
MW290.36 g/mol
LogP3.10
Rot. Bonds9

About [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate

[(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate (PubChem CID 174735694) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate
PubChem CID174735694
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate
SMILESCCCc1ccccc1OC/C=C/COC(=O)CC(C)=O
InChIInChI=1S/C17H22O4/c1-3-8-15-9-4-5-10-16(15)20-11-6-7-12-21-17(19)13-14(2)18/h4-7,9-10H,3,8,11-13H2,1-2H3/b7-6+
InChIKeyKCPBYXRQLMPXIP-VOTSOKGWSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-butylphenyl) 3-oxobutanoate
CID 118629065
2-(2-propylphenoxy)ethyl prop-2-enoate
CID 154077444
[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
CID 70128159
bis(2-propylphenyl) carbonate
CID 66781525
2-[2-[(E)-but-2-enoxy]phenyl]acetic acid
CID 80742416
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
1-bis(2-propylphenoxy)phosphorylpropan-2-one
CID 176899425
2-[2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 60905172
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404
2-[[2-[(E)-4-[2-[(2-carbamoylphenoxy)methyl]phenoxy]but-2-enoxy]phenyl]methoxy]benzamide
CID 134973783
(2-propylphenyl) formate
CID 54498769
1-(2-butoxyphenyl)propan-2-one
CID 82161473

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate?
The IUPAC name of [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate (CID 174735694) is [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate.
What is the SMILES notation for [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate?
The canonical SMILES for [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate is CCCc1ccccc1OC/C=C/COC(=O)CC(C)=O.
What is the InChIKey of [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate?
The InChIKey is KCPBYXRQLMPXIP-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-8-15-9-4-5-10-16(15)20-11-6-7-12-21-17(19)13-14(2)18/h4-7,9-10H,3,8,11-13H2,1-2H3/b7-6+.
What are the key properties of [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate?
[(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate has a molecular weight of 290.36 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2-propylphenoxy)but-2-enyl] 3-oxobutanoate is sourced from PubChem (CID 174735694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).