1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one

C16H28O2 — CID 59143657

IUPAC1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CCCC1)C(=O)CC(C)(C)C
InChIInChI=1S/C16H28O2/c1-5-10-18-15(11-13-8-6-7-9-13)14(17)12-16(2,3)4/h5,13,15H,1,6-12H2,2-4H3
InChIKeyLNUPHOMAUGQBOD-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.14
Rot. Bonds7

About 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one

1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one (PubChem CID 59143657) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one.

Molecular Properties

Compound Name1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one
PubChem CID59143657
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one
SMILESC=CCOC(CC1CCCC1)C(=O)CC(C)(C)C
InChIInChI=1S/C16H28O2/c1-5-10-18-15(11-13-8-6-7-9-13)14(17)12-16(2,3)4/h5,13,15H,1,6-12H2,2-4H3
InChIKeyLNUPHOMAUGQBOD-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.14
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 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one?
The IUPAC name of 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one (CID 59143657) is 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one.
What is the SMILES notation for 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one?
The canonical SMILES for 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one is C=CCOC(CC1CCCC1)C(=O)CC(C)(C)C.
What is the InChIKey of 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one?
The InChIKey is LNUPHOMAUGQBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-10-18-15(11-13-8-6-7-9-13)14(17)12-16(2,3)4/h5,13,15H,1,6-12H2,2-4H3.
What are the key properties of 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one?
1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one has a molecular weight of 252.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5,5-dimethyl-2-prop-2-enoxyhexan-3-one is sourced from PubChem (CID 59143657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).