1-(4-butoxyphenyl)-2-methylpent-2-en-1-one

C16H22O2 — CID 175516980

IUPAC1-(4-butoxyphenyl)-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C16H22O2/c1-4-6-12-18-15-10-8-14(9-11-15)16(17)13(3)7-5-2/h7-11H,4-6,12H2,1-3H3
InChIKeyOWNXUUGHFIZFDP-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.40
Rot. Bonds7

About 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one

1-(4-butoxyphenyl)-2-methylpent-2-en-1-one (PubChem CID 175516980) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2-methylpent-2-en-1-one
PubChem CID175516980
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(4-butoxyphenyl)-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C16H22O2/c1-4-6-12-18-15-10-8-14(9-11-15)16(17)13(3)7-5-2/h7-11H,4-6,12H2,1-3H3
InChIKeyOWNXUUGHFIZFDP-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one
CID 176680102
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
(E)-3-bromo-4-oxo-4-(4-pentoxyphenyl)but-2-enoic acid
CID 10246667
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
(E)-4-(4-pentoxyphenyl)pent-3-enoic acid
CID 83957997
acetic acid;butoxybenzene
CID 162338086
(4-butoxybenzoyl)-methanidylazanium
CID 59280565
propyl 4-butoxybenzoate
CID 43389566
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1-(4-acetylphenoxy)heptan-4-one
CID 155105083
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one?
The IUPAC name of 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one (CID 175516980) is 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one.
What is the SMILES notation for 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one?
The canonical SMILES for 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one is CCC=C(C)C(=O)c1ccc(OCCCC)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one?
The InChIKey is OWNXUUGHFIZFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-6-12-18-15-10-8-14(9-11-15)16(17)13(3)7-5-2/h7-11H,4-6,12H2,1-3H3.
What are the key properties of 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one?
1-(4-butoxyphenyl)-2-methylpent-2-en-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2-methylpent-2-en-1-one is sourced from PubChem (CID 175516980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).