1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione

C17H22O4 — CID 23033582

IUPAC1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione
SMILESCOCOC1CCC(C(=O)C(C(C)=O)c2ccccc2)C1
InChIInChI=1S/C17H22O4/c1-12(18)16(13-6-4-3-5-7-13)17(19)14-8-9-15(10-14)21-11-20-2/h3-7,14-16H,8-11H2,1-2H3
InChIKeyNXEJPTYZARGHEJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.72
Rot. Bonds7

About 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione

1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione (PubChem CID 23033582) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione.

Molecular Properties

Compound Name1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione
PubChem CID23033582
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione
SMILESCOCOC1CCC(C(=O)C(C(C)=O)c2ccccc2)C1
InChIInChI=1S/C17H22O4/c1-12(18)16(13-6-4-3-5-7-13)17(19)14-8-9-15(10-14)21-11-20-2/h3-7,14-16H,8-11H2,1-2H3
InChIKeyNXEJPTYZARGHEJ-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methoxymethoxy)cyclopentyl]-2-phenylethanone
CID 23033550
3-(methoxymethoxy)cyclopentane-1-carboxylic acid
CID 19804660
(2S)-3-hydroxy-1-[4-(methoxymethoxy)piperidin-1-yl]-2-phenylpropan-1-one
CID 70065546
3-oxo-2-phenylbutanoyl chloride
CID 141413709
methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate
CID 114450819
acetyl 3-oxo-2-phenylbutanoate
CID 174449027
(3-phenylmethoxycyclopentanecarbonyl) 3-phenylmethoxycyclopentane-1-carboxylate
CID 141325822
(2S)-2-[3-(methoxymethoxy)pyrrolidin-1-yl]-2-phenylethanol
CID 70213371
N-(2-oxo-1-phenylpropyl)cyclopropanecarboxamide
CID 134269746
cis-methyl (1R,3S)-3-(methoxymethoxy)cyclohexane-1-carboxylate
CID 69240437
methyl (1S)-3-(3-phenylmethoxypropoxy)cyclopentane-1-carboxylate
CID 59907113
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione?
The IUPAC name of 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione (CID 23033582) is 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione.
What is the SMILES notation for 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione?
The canonical SMILES for 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione is COCOC1CCC(C(=O)C(C(C)=O)c2ccccc2)C1.
What is the InChIKey of 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione?
The InChIKey is NXEJPTYZARGHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-12(18)16(13-6-4-3-5-7-13)17(19)14-8-9-15(10-14)21-11-20-2/h3-7,14-16H,8-11H2,1-2H3.
What are the key properties of 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione?
1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione has a molecular weight of 290.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethoxy)cyclopentyl]-2-phenylbutane-1,3-dione is sourced from PubChem (CID 23033582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).