3-benzylheptan-4-one

C14H20O — CID 5463905

IUPAC3-benzylheptan-4-one
SMILESCCCC(=O)C(CC)Cc1ccccc1
InChIInChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKeyCGTCWTIGDNJZOX-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.62
Rot. Bonds6

About 3-benzylheptan-4-one

3-benzylheptan-4-one (PubChem CID 5463905) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-benzylheptan-4-one.

Molecular Properties

Compound Name3-benzylheptan-4-one
PubChem CID5463905
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3-benzylheptan-4-one
SMILESCCCC(=O)C(CC)Cc1ccccc1
InChIInChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKeyCGTCWTIGDNJZOX-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzylheptan-4-one?
The IUPAC name of 3-benzylheptan-4-one (CID 5463905) is 3-benzylheptan-4-one.
What is the SMILES notation for 3-benzylheptan-4-one?
The canonical SMILES for 3-benzylheptan-4-one is CCCC(=O)C(CC)Cc1ccccc1.
What is the InChIKey of 3-benzylheptan-4-one?
The InChIKey is CGTCWTIGDNJZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3.
What are the key properties of 3-benzylheptan-4-one?
3-benzylheptan-4-one has a molecular weight of 204.31 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylheptan-4-one is sourced from PubChem (CID 5463905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).