5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one

C17H30O2 — CID 59143498

IUPAC5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one
SMILESC=C(C)CC(OCC1CCCC1)C(=O)CC(C)(C)C
InChIInChI=1S/C17H30O2/c1-13(2)10-16(15(18)11-17(3,4)5)19-12-14-8-6-7-9-14/h14,16H,1,6-12H2,2-5H3
InChIKeyMNZMXSZSSWUCMR-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.53
Rot. Bonds7

About 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one

5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one (PubChem CID 59143498) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one.

Molecular Properties

Compound Name5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one
PubChem CID59143498
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one
SMILESC=C(C)CC(OCC1CCCC1)C(=O)CC(C)(C)C
InChIInChI=1S/C17H30O2/c1-13(2)10-16(15(18)11-17(3,4)5)19-12-14-8-6-7-9-14/h14,16H,1,6-12H2,2-5H3
InChIKeyMNZMXSZSSWUCMR-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one?
The IUPAC name of 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one (CID 59143498) is 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one.
What is the SMILES notation for 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one?
The canonical SMILES for 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one is C=C(C)CC(OCC1CCCC1)C(=O)CC(C)(C)C.
What is the InChIKey of 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one?
The InChIKey is MNZMXSZSSWUCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-13(2)10-16(15(18)11-17(3,4)5)19-12-14-8-6-7-9-14/h14,16H,1,6-12H2,2-5H3.
What are the key properties of 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one?
5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one has a molecular weight of 266.43 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethoxy)-2,2,7-trimethyloct-7-en-4-one is sourced from PubChem (CID 59143498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).