1-phenyldodecane-1,11-dione

C18H26O2 — CID 13147766

IUPAC1-phenyldodecane-1,11-dione
SMILESCC(=O)CCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C18H26O2/c1-16(19)12-8-5-3-2-4-6-11-15-18(20)17-13-9-7-10-14-17/h7,9-10,13-14H,2-6,8,11-12,15H2,1H3
InChIKeyTVXRNBPEMRACPE-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.97
Rot. Bonds11

About 1-phenyldodecane-1,11-dione

1-phenyldodecane-1,11-dione (PubChem CID 13147766) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-phenyldodecane-1,11-dione.

Molecular Properties

Compound Name1-phenyldodecane-1,11-dione
PubChem CID13147766
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-phenyldodecane-1,11-dione
SMILESCC(=O)CCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/C18H26O2/c1-16(19)12-8-5-3-2-4-6-11-15-18(20)17-13-9-7-10-14-17/h7,9-10,13-14H,2-6,8,11-12,15H2,1H3
InChIKeyTVXRNBPEMRACPE-UHFFFAOYSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyloctadecane-1,17-dione
CID 70545901
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CID 11333176
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylheptadecan-1-one
CID 577626
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
benzoic acid;octan-2-one
CID 174815510
18-methyl-1-phenylnonadecan-1-one
CID 141198244
N,N-dimethyl-8-oxo-8-phenyloctanamide
CID 58982119
17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
CID 175178049
(Z)-5-methyl-1-phenyloct-5-ene-1,7-dione
CID 135076285
ethane;1-phenylpentan-1-one
CID 143728184
6-methyl-1-phenylheptan-1-one
CID 64505975

Frequently Asked Questions

What is the IUPAC name of 1-phenyldodecane-1,11-dione?
The IUPAC name of 1-phenyldodecane-1,11-dione (CID 13147766) is 1-phenyldodecane-1,11-dione.
What is the SMILES notation for 1-phenyldodecane-1,11-dione?
The canonical SMILES for 1-phenyldodecane-1,11-dione is CC(=O)CCCCCCCCCC(=O)c1ccccc1.
What is the InChIKey of 1-phenyldodecane-1,11-dione?
The InChIKey is TVXRNBPEMRACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-16(19)12-8-5-3-2-4-6-11-15-18(20)17-13-9-7-10-14-17/h7,9-10,13-14H,2-6,8,11-12,15H2,1H3.
What are the key properties of 1-phenyldodecane-1,11-dione?
1-phenyldodecane-1,11-dione has a molecular weight of 274.40 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyldodecane-1,11-dione is sourced from PubChem (CID 13147766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).