3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione

C14H18O4 — CID 137479905

IUPAC3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
SMILESCOc1ccc(CC(C(C)=O)C(C)=O)cc1OC
InChIInChI=1S/C14H18O4/c1-9(15)12(10(2)16)7-11-5-6-13(17-3)14(8-11)18-4/h5-6,8,12H,7H2,1-4H3
InChIKeyBOKSFVSQHWEMIX-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.04
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione

3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione (PubChem CID 137479905) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
PubChem CID137479905
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
SMILESCOc1ccc(CC(C(C)=O)C(C)=O)cc1OC
InChIInChI=1S/C14H18O4/c1-9(15)12(10(2)16)7-11-5-6-13(17-3)14(8-11)18-4/h5-6,8,12H,7H2,1-4H3
InChIKeyBOKSFVSQHWEMIX-UHFFFAOYSA-N
XLogP2.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
methyl 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-oxobutanoate
CID 10803724
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione (CID 137479905) is 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione is COc1ccc(CC(C(C)=O)C(C)=O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione?
The InChIKey is BOKSFVSQHWEMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(15)12(10(2)16)7-11-5-6-13(17-3)14(8-11)18-4/h5-6,8,12H,7H2,1-4H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione?
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione has a molecular weight of 250.29 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione is sourced from PubChem (CID 137479905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).