(3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione

C17H20O5 — CID 87668062

IUPAC(3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione
SMILESCCCCOCCOc1ccc(/C=C2\CC(=O)OC2=O)cc1
InChIInChI=1S/C17H20O5/c1-2-3-8-20-9-10-21-15-6-4-13(5-7-15)11-14-12-16(18)22-17(14)19/h4-7,11H,2-3,8-10,12H2,1H3/b14-11+
InChIKeyCDFIAWIANSUUAH-SDNWHVSQSA-N
MW304.34 g/mol
LogP2.74
Rot. Bonds8

About (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione

(3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione (PubChem CID 87668062) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione
PubChem CID87668062
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione
SMILESCCCCOCCOc1ccc(/C=C2\CC(=O)OC2=O)cc1
InChIInChI=1S/C17H20O5/c1-2-3-8-20-9-10-21-15-6-4-13(5-7-15)11-14-12-16(18)22-17(14)19/h4-7,11H,2-3,8-10,12H2,1H3/b14-11+
InChIKeyCDFIAWIANSUUAH-SDNWHVSQSA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.74
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
3-benzylidene-5,7-dibutoxy-4H-chromen-2-one
CID 151578027
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
CID 102385092
2-pentoxyethoxybenzene
CID 54431229
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]phenol
CID 104564324

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione?
The IUPAC name of (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione (CID 87668062) is (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione is CCCCOCCOc1ccc(/C=C2\CC(=O)OC2=O)cc1.
What is the InChIKey of (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione?
The InChIKey is CDFIAWIANSUUAH-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H20O5/c1-2-3-8-20-9-10-21-15-6-4-13(5-7-15)11-14-12-16(18)22-17(14)19/h4-7,11H,2-3,8-10,12H2,1H3/b14-11+.
What are the key properties of (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione?
(3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione has a molecular weight of 304.34 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(2-butoxyethoxy)phenyl]methylidene]oxolane-2,5-dione is sourced from PubChem (CID 87668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).