2,5,5-trimethylhept-6-en-3-one

C10H18O — CID 12025073

IUPAC2,5,5-trimethylhept-6-en-3-one
SMILESC=CC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C10H18O/c1-6-10(4,5)7-9(11)8(2)3/h6,8H,1,7H2,2-5H3
InChIKeyHCJJUKLRSHFWBN-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.81
Rot. Bonds4

About 2,5,5-trimethylhept-6-en-3-one

2,5,5-trimethylhept-6-en-3-one (PubChem CID 12025073) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2,5,5-trimethylhept-6-en-3-one.

Molecular Properties

Compound Name2,5,5-trimethylhept-6-en-3-one
PubChem CID12025073
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2,5,5-trimethylhept-6-en-3-one
SMILESC=CC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C10H18O/c1-6-10(4,5)7-9(11)8(2)3/h6,8H,1,7H2,2-5H3
InChIKeyHCJJUKLRSHFWBN-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylhept-6-en-3-one?
The IUPAC name of 2,5,5-trimethylhept-6-en-3-one (CID 12025073) is 2,5,5-trimethylhept-6-en-3-one.
What is the SMILES notation for 2,5,5-trimethylhept-6-en-3-one?
The canonical SMILES for 2,5,5-trimethylhept-6-en-3-one is C=CC(C)(C)CC(=O)C(C)C.
What is the InChIKey of 2,5,5-trimethylhept-6-en-3-one?
The InChIKey is HCJJUKLRSHFWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-6-10(4,5)7-9(11)8(2)3/h6,8H,1,7H2,2-5H3.
What are the key properties of 2,5,5-trimethylhept-6-en-3-one?
2,5,5-trimethylhept-6-en-3-one has a molecular weight of 154.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylhept-6-en-3-one is sourced from PubChem (CID 12025073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).