1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one

C14H22O2 — CID 67371420

IUPAC1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one
SMILESCCCCCCC(=O)COCC1C=CC=C1
InChIInChI=1S/C14H22O2/c1-2-3-4-5-10-14(15)12-16-11-13-8-6-7-9-13/h6-9,13H,2-5,10-12H2,1H3
InChIKeyIDAJMYFKQCXMDS-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds9

About 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one

1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one (PubChem CID 67371420) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one.

Molecular Properties

Compound Name1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one
PubChem CID67371420
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one
SMILESCCCCCCC(=O)COCC1C=CC=C1
InChIInChI=1S/C14H22O2/c1-2-3-4-5-10-14(15)12-16-11-13-8-6-7-9-13/h6-9,13H,2-5,10-12H2,1H3
InChIKeyIDAJMYFKQCXMDS-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one?
The IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one (CID 67371420) is 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one.
What is the SMILES notation for 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one?
The canonical SMILES for 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one is CCCCCCC(=O)COCC1C=CC=C1.
What is the InChIKey of 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one?
The InChIKey is IDAJMYFKQCXMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-3-4-5-10-14(15)12-16-11-13-8-6-7-9-13/h6-9,13H,2-5,10-12H2,1H3.
What are the key properties of 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one?
1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-2,4-dien-1-ylmethoxy)octan-2-one is sourced from PubChem (CID 67371420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).