1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate

C18H24O5 — CID 91698281

IUPAC1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)Oc1ccccc1C=O
InChIInChI=1S/C18H24O5/c1-13(2)8-7-11-22-16(20)18(3,4)17(21)23-15-10-6-5-9-14(15)12-19/h5-6,9-10,12-13H,7-8,11H2,1-4H3
InChIKeyZZVLOMHOIPBHJC-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.41
Rot. Bonds8

About 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate

1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate (PubChem CID 91698281) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
PubChem CID91698281
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)Oc1ccccc1C=O
InChIInChI=1S/C18H24O5/c1-13(2)8-7-11-22-16(20)18(3,4)17(21)23-15-10-6-5-9-14(15)12-19/h5-6,9-10,12-13H,7-8,11H2,1-4H3
InChIKeyZZVLOMHOIPBHJC-UHFFFAOYSA-N
XLogP3.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
1-O-(2,5-dichlorophenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
CID 91698057
1-O-(4-methylpentyl) 3-O-(2,3,5-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91698380
1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate
CID 91701028
1-O-(4-methylpentyl) 3-O-(2,4,6-trichlorophenyl) 2,2-dimethylpropanedioate
CID 91691676
1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
CID 91698701
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
(2-formylphenyl) 3-methylpentanoate
CID 145320755
1-O-(2,3-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91701025
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
8-methylnonyl 2-methoxy-2-phenylpropanoate
CID 140794880

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate (CID 91698281) is 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate is CC(C)CCCOC(=O)C(C)(C)C(=O)Oc1ccccc1C=O.
What is the InChIKey of 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The InChIKey is ZZVLOMHOIPBHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-13(2)8-7-11-22-16(20)18(3,4)17(21)23-15-10-6-5-9-14(15)12-19/h5-6,9-10,12-13H,7-8,11H2,1-4H3.
What are the key properties of 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate has a molecular weight of 320.38 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91698281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).