4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate

C18H23O6- — CID 131715180

IUPAC4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate
SMILESCC1(C)OCC(COC(CCc2ccccc2)C(=O)CC(=O)[O-])O1
InChIInChI=1S/C18H24O6/c1-18(2)23-12-14(24-18)11-22-16(15(19)10-17(20)21)9-8-13-6-4-3-5-7-13/h3-7,14,16H,8-12H2,1-2H3,(H,20,21)/p-1
InChIKeyDCBPEEQUQQKCQV-UHFFFAOYSA-M
MW335.38 g/mol
LogP0.87
Rot. Bonds9

About 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate

4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate (PubChem CID 131715180) has the molecular formula C18H23O6- and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate
PubChem CID131715180
Molecular FormulaC18H23O6-
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate
SMILESCC1(C)OCC(COC(CCc2ccccc2)C(=O)CC(=O)[O-])O1
InChIInChI=1S/C18H24O6/c1-18(2)23-12-14(24-18)11-22-16(15(19)10-17(20)21)9-8-13-6-4-3-5-7-13/h3-7,14,16H,8-12H2,1-2H3,(H,20,21)/p-1
InChIKeyDCBPEEQUQQKCQV-UHFFFAOYSA-M
XLogP0.87
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(5-phenylpentyl)oxirane-2-carboxylate
CID 54216
Plakortolide E
CID 6712220
(3R,4aS,7aS)-3,4a-dimethyl-3-(10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 10620329
Ethyl 3-(2-phenylethyl)oxirane-2-carboxylate
CID 12714568
Ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate
CID 12932116
Ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate
CID 12932117
Ethyl 2-(7-phenylheptyl)oxirane-2-carboxylate
CID 12932118
Ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate
CID 12932119
Plakortolide H
CID 11811378
2,4(3H,5H)-Furandione, 3-benzyl-
CID 562006
Fenpicoxamid metabolite (X12314005)
CID 10754927
Methyl 3-(3-phenylpropyl)oxirane-2-carboxylate
CID 12932129

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate?
The IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate (CID 131715180) is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate.
What is the SMILES notation for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate?
The canonical SMILES for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate is CC1(C)OCC(COC(CCc2ccccc2)C(=O)CC(=O)[O-])O1.
What is the InChIKey of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate?
The InChIKey is DCBPEEQUQQKCQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24O6/c1-18(2)23-12-14(24-18)11-22-16(15(19)10-17(20)21)9-8-13-6-4-3-5-7-13/h3-7,14,16H,8-12H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate?
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate has a molecular weight of 335.38 g/mol, XLogP of 0.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-oxo-6-phenylhexanoate is sourced from PubChem (CID 131715180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).