dimethyl 2-(3-phenylmethoxypropyl)propanedioate

C15H20O5 — CID 170992106

IUPACdimethyl 2-(3-phenylmethoxypropyl)propanedioate
SMILESCOC(=O)C(CCCOCc1ccccc1)C(=O)OC
InChIInChI=1S/C15H20O5/c1-18-14(16)13(15(17)19-2)9-6-10-20-11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3
InChIKeyNRQMATBCFAKTSA-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.95
Rot. Bonds8

About dimethyl 2-(3-phenylmethoxypropyl)propanedioate

dimethyl 2-(3-phenylmethoxypropyl)propanedioate (PubChem CID 170992106) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 2-(3-phenylmethoxypropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-phenylmethoxypropyl)propanedioate
PubChem CID170992106
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl 2-(3-phenylmethoxypropyl)propanedioate
SMILESCOC(=O)C(CCCOCc1ccccc1)C(=O)OC
InChIInChI=1S/C15H20O5/c1-18-14(16)13(15(17)19-2)9-6-10-20-11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3
InChIKeyNRQMATBCFAKTSA-UHFFFAOYSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate
CID 11361143
(4-hydroperoxy-4-methoxybutoxy)methylbenzene
CID 102051032
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
methyl 8-phenylmethoxyoctanoate
CID 562206

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-phenylmethoxypropyl)propanedioate?
The IUPAC name of dimethyl 2-(3-phenylmethoxypropyl)propanedioate (CID 170992106) is dimethyl 2-(3-phenylmethoxypropyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-phenylmethoxypropyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-phenylmethoxypropyl)propanedioate is COC(=O)C(CCCOCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-phenylmethoxypropyl)propanedioate?
The InChIKey is NRQMATBCFAKTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-18-14(16)13(15(17)19-2)9-6-10-20-11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3.
What are the key properties of dimethyl 2-(3-phenylmethoxypropyl)propanedioate?
dimethyl 2-(3-phenylmethoxypropyl)propanedioate has a molecular weight of 280.32 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-phenylmethoxypropyl)propanedioate is sourced from PubChem (CID 170992106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).