(2S)-2,5-dimethyl-1-phenyldecan-4-one

C18H28O — CID 58389351

IUPAC(2S)-2,5-dimethyl-1-phenyldecan-4-one
SMILESCCCCCC(C)C(=O)C[C@@H](C)Cc1ccccc1
InChIInChI=1S/C18H28O/c1-4-5-7-10-16(3)18(19)14-15(2)13-17-11-8-6-9-12-17/h6,8-9,11-12,15-16H,4-5,7,10,13-14H2,1-3H3/t15-,16?/m0/s1
InChIKeyZFYBEKVJKDFYPA-VYRBHSGPSA-N
MW260.42 g/mol
LogP5.04
Rot. Bonds9

About (2S)-2,5-dimethyl-1-phenyldecan-4-one

(2S)-2,5-dimethyl-1-phenyldecan-4-one (PubChem CID 58389351) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (2S)-2,5-dimethyl-1-phenyldecan-4-one.

Molecular Properties

Compound Name(2S)-2,5-dimethyl-1-phenyldecan-4-one
PubChem CID58389351
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(2S)-2,5-dimethyl-1-phenyldecan-4-one
SMILESCCCCCC(C)C(=O)C[C@@H](C)Cc1ccccc1
InChIInChI=1S/C18H28O/c1-4-5-7-10-16(3)18(19)14-15(2)13-17-11-8-6-9-12-17/h6,8-9,11-12,15-16H,4-5,7,10,13-14H2,1-3H3/t15-,16?/m0/s1
InChIKeyZFYBEKVJKDFYPA-VYRBHSGPSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 159185106
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CID 174049605
ethane;2-methylheptylbenzene
CID 142204161
(2S,5S)-2-methyl-5,9-bis(methylamino)-1-phenylnonan-4-one
CID 157392358
methyl (2S)-2-[[(2R,5S)-2-benzyl-5-methyl-4-oxodecanoyl]amino]-4-oxopentanoate
CID 162094335
(5R)-2,5-dimethyl-6-phenylhexan-3-one;3-methylbutan-2-one
CID 162136934
5-(2-methyl-3-phenylpropyl)octadecanoic acid
CID 70489744
2-benzyldodecanoic acid
CID 14250629
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-dimethyl-1-phenyldecan-4-one?
The IUPAC name of (2S)-2,5-dimethyl-1-phenyldecan-4-one (CID 58389351) is (2S)-2,5-dimethyl-1-phenyldecan-4-one.
What is the SMILES notation for (2S)-2,5-dimethyl-1-phenyldecan-4-one?
The canonical SMILES for (2S)-2,5-dimethyl-1-phenyldecan-4-one is CCCCCC(C)C(=O)C[C@@H](C)Cc1ccccc1.
What is the InChIKey of (2S)-2,5-dimethyl-1-phenyldecan-4-one?
The InChIKey is ZFYBEKVJKDFYPA-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H28O/c1-4-5-7-10-16(3)18(19)14-15(2)13-17-11-8-6-9-12-17/h6,8-9,11-12,15-16H,4-5,7,10,13-14H2,1-3H3/t15-,16?/m0/s1.
What are the key properties of (2S)-2,5-dimethyl-1-phenyldecan-4-one?
(2S)-2,5-dimethyl-1-phenyldecan-4-one has a molecular weight of 260.42 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-dimethyl-1-phenyldecan-4-one is sourced from PubChem (CID 58389351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).