(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate

C40H56O12 — CID 160601943

IUPAC(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate
SMILESCOCCCOC(=O)c1ccc(COC)cc1.COCCOC(=O)c1ccc(COC)cc1.COCc1ccc(C(=O)OCC(C)(C)COC)cc1
InChIInChI=1S/C15H22O4.C13H18O4.C12H16O4/c1-15(2,10-18-4)11-19-14(16)13-7-5-12(6-8-13)9-17-3;1-15-8-3-9-17-13(14)12-6-4-11(5-7-12)10-16-2;1-14-7-8-16-12(13)11-5-3-10(4-6-11)9-15-2/h5-8H,9-11H2,1-4H3;4-7H,3,8-10H2,1-2H3;3-6H,7-9H2,1-2H3
InChIKeyREJRMXDNBGXSKW-UHFFFAOYSA-N
MW728.88 g/mol
LogP6.32
Rot. Bonds20

About (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate

(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate (PubChem CID 160601943) has the molecular formula C40H56O12 and a molecular weight of 728.88 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate
PubChem CID160601943
Molecular FormulaC40H56O12
Molecular Weight728.88 g/mol
Exact Mass728.38
IUPAC Name(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate
SMILESCOCCCOC(=O)c1ccc(COC)cc1.COCCOC(=O)c1ccc(COC)cc1.COCc1ccc(C(=O)OCC(C)(C)COC)cc1
InChIInChI=1S/C15H22O4.C13H18O4.C12H16O4/c1-15(2,10-18-4)11-19-14(16)13-7-5-12(6-8-13)9-17-3;1-15-8-3-9-17-13(14)12-6-4-11(5-7-12)10-16-2;1-14-7-8-16-12(13)11-5-3-10(4-6-11)9-15-2/h5-8H,9-11H2,1-4H3;4-7H,3,8-10H2,1-2H3;3-6H,7-9H2,1-2H3
InChIKeyREJRMXDNBGXSKW-UHFFFAOYSA-N
XLogP6.32
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate
CID 20654498
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
CID 158740557
2-(3-methoxypropoxy)ethyl 4-(aminomethyl)benzoate
CID 103178437
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
4-methoxybutyl 4-heptoxybenzoate;4-methoxybutyl 4-(2-methoxyethoxy)benzoate;4-methoxybutyl 4-pentoxybenzoate;4-methoxybutyl 4-propoxybenzoate;2-methoxyethyl 4-heptoxybenzoate;2-methoxyethyl 4-(4-methoxybutoxy)benzoate;2-methoxyethyl 4-(2-methoxyethoxy)benzoate;2-methoxyethyl 4-(6-methoxyhexoxy)benzoate;2-methoxyethyl 4-pentoxybenzoate;6-methoxyhexyl 4-heptoxybenzoate;6-methoxyhexyl 4-pentoxybenzoate;6-methoxyhexyl 4-propoxybenzoate;methyl 4-(2-methoxyethoxy)benzoate;methyl 4-(6-methoxyhexoxy)benzoate;methyl 4-(methoxymethyl)benzoate;methyl 4-(5-methoxypentyl)benzoate
CID 161225274
4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
CID 21350518
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate?
The IUPAC name of (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate (CID 160601943) is (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate.
What is the SMILES notation for (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate?
The canonical SMILES for (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate is COCCCOC(=O)c1ccc(COC)cc1.COCCOC(=O)c1ccc(COC)cc1.COCc1ccc(C(=O)OCC(C)(C)COC)cc1.
What is the InChIKey of (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate?
The InChIKey is REJRMXDNBGXSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4.C13H18O4.C12H16O4/c1-15(2,10-18-4)11-19-14(16)13-7-5-12(6-8-13)9-17-3;1-15-8-3-9-17-13(14)12-6-4-11(5-7-12)10-16-2;1-14-7-8-16-12(13)11-5-3-10(4-6-11)9-15-2/h5-8H,9-11H2,1-4H3;4-7H,3,8-10H2,1-2H3;3-6H,7-9H2,1-2H3.
What are the key properties of (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate?
(3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate has a molecular weight of 728.88 g/mol, XLogP of 6.32, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethylpropyl) 4-(methoxymethyl)benzoate;2-methoxyethyl 4-(methoxymethyl)benzoate;3-methoxypropyl 4-(methoxymethyl)benzoate is sourced from PubChem (CID 160601943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).