4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one

C21H36O3 — CID 91431200

IUPAC4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one
SMILESCCC(C)(OC1CCCCO1)C(C)CCCCCC1C=CC(=O)C1
InChIInChI=1S/C21H36O3/c1-4-21(3,24-20-12-8-9-15-23-20)17(2)10-6-5-7-11-18-13-14-19(22)16-18/h13-14,17-18,20H,4-12,15-16H2,1-3H3
InChIKeySQQYIVGBBUDQKJ-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.43
Rot. Bonds10

About 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one

4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one (PubChem CID 91431200) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one
PubChem CID91431200
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one
SMILESCCC(C)(OC1CCCCO1)C(C)CCCCCC1C=CC(=O)C1
InChIInChI=1S/C21H36O3/c1-4-21(3,24-20-12-8-9-15-23-20)17(2)10-6-5-7-11-18-13-14-19(22)16-18/h13-14,17-18,20H,4-12,15-16H2,1-3H3
InChIKeySQQYIVGBBUDQKJ-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one?
The IUPAC name of 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one (CID 91431200) is 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one.
What is the SMILES notation for 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one?
The canonical SMILES for 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one is CCC(C)(OC1CCCCO1)C(C)CCCCCC1C=CC(=O)C1.
What is the InChIKey of 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one?
The InChIKey is SQQYIVGBBUDQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-4-21(3,24-20-12-8-9-15-23-20)17(2)10-6-5-7-11-18-13-14-19(22)16-18/h13-14,17-18,20H,4-12,15-16H2,1-3H3.
What are the key properties of 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one?
4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one has a molecular weight of 336.52 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one is sourced from PubChem (CID 91431200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).