3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one

C18H24O4 — CID 4558536

IUPAC3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(C=CC(=O)C2(C)COCOC2)cc1
InChIInChI=1S/C18H24O4/c1-3-4-11-22-16-8-5-15(6-9-16)7-10-17(19)18(2)12-20-14-21-13-18/h5-10H,3-4,11-14H2,1-2H3
InChIKeyBIDUJIGQLFQWRU-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.46
Rot. Bonds7

About 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one

3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one (PubChem CID 4558536) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one
PubChem CID4558536
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(C=CC(=O)C2(C)COCOC2)cc1
InChIInChI=1S/C18H24O4/c1-3-4-11-22-16-8-5-15(6-9-16)7-10-17(19)18(2)12-20-14-21-13-18/h5-10H,3-4,11-14H2,1-2H3
InChIKeyBIDUJIGQLFQWRU-UHFFFAOYSA-N
XLogP3.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.46
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

4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
4-[(3E)-4-(4-butoxyphenyl)buta-1,3-dien-2-yl]morpholine
CID 138514968
methyl (2E,4Z)-5-(4-octoxyphenyl)penta-2,4-dienoate
CID 5372840
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one (CID 4558536) is 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one is CCCCOc1ccc(C=CC(=O)C2(C)COCOC2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one?
The InChIKey is BIDUJIGQLFQWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-4-11-22-16-8-5-15(6-9-16)7-10-17(19)18(2)12-20-14-21-13-18/h5-10H,3-4,11-14H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one?
3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one has a molecular weight of 304.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one is sourced from PubChem (CID 4558536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).