4-ethenyl-3-phenyldodecan-2-one

C20H30O — CID 102429181

IUPAC4-ethenyl-3-phenyldodecan-2-one
SMILESC=CC(CCCCCCCC)C(C(C)=O)c1ccccc1
InChIInChI=1S/C20H30O/c1-4-6-7-8-9-11-14-18(5-2)20(17(3)21)19-15-12-10-13-16-19/h5,10,12-13,15-16,18,20H,2,4,6-9,11,14H2,1,3H3
InChIKeyTZUDCPDGTWXQRP-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.91
Rot. Bonds11

About 4-ethenyl-3-phenyldodecan-2-one

4-ethenyl-3-phenyldodecan-2-one (PubChem CID 102429181) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 4-ethenyl-3-phenyldodecan-2-one.

Molecular Properties

Compound Name4-ethenyl-3-phenyldodecan-2-one
PubChem CID102429181
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name4-ethenyl-3-phenyldodecan-2-one
SMILESC=CC(CCCCCCCC)C(C(C)=O)c1ccccc1
InChIInChI=1S/C20H30O/c1-4-6-7-8-9-11-14-18(5-2)20(17(3)21)19-15-12-10-13-16-19/h5,10,12-13,15-16,18,20H,2,4,6-9,11,14H2,1,3H3
InChIKeyTZUDCPDGTWXQRP-UHFFFAOYSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
(1S)-2-ethenyl-1-phenylhexan-1-ol
CID 135057240
2-dodec-1-en-3-ylpropanedioic acid
CID 59411846
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
2-(1-phenylethyl)heptanal
CID 101475787
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
(3S,4S)-4-hydroxy-3-phenylheptan-2-one
CID 95004321
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
tetradec-13-en-7-ylbenzene
CID 140694824

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-3-phenyldodecan-2-one?
The IUPAC name of 4-ethenyl-3-phenyldodecan-2-one (CID 102429181) is 4-ethenyl-3-phenyldodecan-2-one.
What is the SMILES notation for 4-ethenyl-3-phenyldodecan-2-one?
The canonical SMILES for 4-ethenyl-3-phenyldodecan-2-one is C=CC(CCCCCCCC)C(C(C)=O)c1ccccc1.
What is the InChIKey of 4-ethenyl-3-phenyldodecan-2-one?
The InChIKey is TZUDCPDGTWXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-4-6-7-8-9-11-14-18(5-2)20(17(3)21)19-15-12-10-13-16-19/h5,10,12-13,15-16,18,20H,2,4,6-9,11,14H2,1,3H3.
What are the key properties of 4-ethenyl-3-phenyldodecan-2-one?
4-ethenyl-3-phenyldodecan-2-one has a molecular weight of 286.46 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-3-phenyldodecan-2-one is sourced from PubChem (CID 102429181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).