3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one

C30H42O — CID 70379652

IUPAC3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCc1ccc(C=CC(=O)c2ccc(C)c(C)c2C)cc1
InChIInChI=1S/C30H42O/c1-5-6-7-8-9-10-11-12-13-14-15-27-17-19-28(20-18-27)21-23-30(31)29-22-16-24(2)25(3)26(29)4/h16-23H,5-15H2,1-4H3
InChIKeyJLMFNMKSOBLUAH-UHFFFAOYSA-N
MW418.67 g/mol
LogP8.97
Rot. Bonds14

About 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one

3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one (PubChem CID 70379652) has the molecular formula C30H42O and a molecular weight of 418.67 g/mol. Its IUPAC name is 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
PubChem CID70379652
Molecular FormulaC30H42O
Molecular Weight418.67 g/mol
Exact Mass418.32
IUPAC Name3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCCc1ccc(C=CC(=O)c2ccc(C)c(C)c2C)cc1
InChIInChI=1S/C30H42O/c1-5-6-7-8-9-10-11-12-13-14-15-27-17-19-28(20-18-27)21-23-30(31)29-22-16-24(2)25(3)26(29)4/h16-23H,5-15H2,1-4H3
InChIKeyJLMFNMKSOBLUAH-UHFFFAOYSA-N
XLogP8.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(E)-3-(4-dodecylsulfanylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379646
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
CID 70379230
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
CID 70379258

Frequently Asked Questions

What is the IUPAC name of 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one (CID 70379652) is 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one is CCCCCCCCCCCCc1ccc(C=CC(=O)c2ccc(C)c(C)c2C)cc1.
What is the InChIKey of 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one?
The InChIKey is JLMFNMKSOBLUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O/c1-5-6-7-8-9-10-11-12-13-14-15-27-17-19-28(20-18-27)21-23-30(31)29-22-16-24(2)25(3)26(29)4/h16-23H,5-15H2,1-4H3.
What are the key properties of 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one?
3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one has a molecular weight of 418.67 g/mol, XLogP of 8.97, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70379652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).