3-butyl-3-phenylheptan-2-one

C17H26O — CID 11776692

IUPAC3-butyl-3-phenylheptan-2-one
SMILESCCCCC(CCCC)(C(C)=O)c1ccccc1
InChIInChI=1S/C17H26O/c1-4-6-13-17(15(3)18,14-7-5-2)16-11-9-8-10-12-16/h8-12H,4-7,13-14H2,1-3H3
InChIKeyRVPCBMIVVHNGTG-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.89
Rot. Bonds8

About 3-butyl-3-phenylheptan-2-one

3-butyl-3-phenylheptan-2-one (PubChem CID 11776692) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 3-butyl-3-phenylheptan-2-one.

Molecular Properties

Compound Name3-butyl-3-phenylheptan-2-one
PubChem CID11776692
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name3-butyl-3-phenylheptan-2-one
SMILESCCCCC(CCCC)(C(C)=O)c1ccccc1
InChIInChI=1S/C17H26O/c1-4-6-13-17(15(3)18,14-7-5-2)16-11-9-8-10-12-16/h8-12H,4-7,13-14H2,1-3H3
InChIKeyRVPCBMIVVHNGTG-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-butyl-2-phenylpentanedioic acid
CID 67892428
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
2,2,3,3-tetraphenylheptanoic acid
CID 151752478
2,2-diphenylhexanamide;hydrochloride
CID 142429226
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834
2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid
CID 158765235
2-(2-oxoethyl)-2-phenyltetradecanoic acid
CID 175108825
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
3-hydroxy-3-phenylheptanamide
CID 11253019

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-phenylheptan-2-one?
The IUPAC name of 3-butyl-3-phenylheptan-2-one (CID 11776692) is 3-butyl-3-phenylheptan-2-one.
What is the SMILES notation for 3-butyl-3-phenylheptan-2-one?
The canonical SMILES for 3-butyl-3-phenylheptan-2-one is CCCCC(CCCC)(C(C)=O)c1ccccc1.
What is the InChIKey of 3-butyl-3-phenylheptan-2-one?
The InChIKey is RVPCBMIVVHNGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-4-6-13-17(15(3)18,14-7-5-2)16-11-9-8-10-12-16/h8-12H,4-7,13-14H2,1-3H3.
What are the key properties of 3-butyl-3-phenylheptan-2-one?
3-butyl-3-phenylheptan-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-phenylheptan-2-one is sourced from PubChem (CID 11776692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).