3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one

C14H22O2 — CID 70407447

IUPAC3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(C)C(OCCCCC)CC1=O
InChIInChI=1S/C14H22O2/c1-4-6-7-9-16-14-10-13(15)12(8-5-2)11(14)3/h5,14H,2,4,6-10H2,1,3H3
InChIKeyKYAWGMRTSMOHHR-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.43
Rot. Bonds7

About 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one

3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one (PubChem CID 70407447) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one
PubChem CID70407447
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one
SMILESC=CCC1=C(C)C(OCCCCC)CC1=O
InChIInChI=1S/C14H22O2/c1-4-6-7-9-16-14-10-13(15)12(8-5-2)11(14)3/h5,14H,2,4,6-10H2,1,3H3
InChIKeyKYAWGMRTSMOHHR-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one (CID 70407447) is 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one is C=CCC1=C(C)C(OCCCCC)CC1=O.
What is the InChIKey of 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is KYAWGMRTSMOHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-6-7-9-16-14-10-13(15)12(8-5-2)11(14)3/h5,14H,2,4,6-10H2,1,3H3.
What are the key properties of 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one?
3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-pentoxy-2-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 70407447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).