methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate

C25H40O5 — CID 67066837

IUPACmethyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C25H40O5/c1-27-25(26)22-15-17-23(18-16-22)28-19-11-8-6-4-2-3-5-7-9-12-20-29-24-14-10-13-21-30-24/h15-18,24H,2-14,19-21H2,1H3
InChIKeyMDZZHRFMSWQVKQ-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.30
Rot. Bonds16

About methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate (PubChem CID 67066837) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
PubChem CID67066837
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Namemethyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCCCCCCCCCOC2CCCCO2)cc1
InChIInChI=1S/C25H40O5/c1-27-25(26)22-15-17-23(18-16-22)28-19-11-8-6-4-2-3-5-7-9-12-20-29-24-14-10-13-21-30-24/h15-18,24H,2-14,19-21H2,1H3
InChIKeyMDZZHRFMSWQVKQ-UHFFFAOYSA-N
XLogP6.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 159447558
[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066827
methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate
CID 10677722
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
2-[6-(4-ethynylphenoxy)hexoxy]oxane
CID 22709077
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
methyl 6-[3-[6-(oxan-2-yloxy)hexoxy]phenyl]pyridine-2-carboxylate
CID 66815652
methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
CID 122582493
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881

Frequently Asked Questions

What is the IUPAC name of methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate?
The IUPAC name of methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate (CID 67066837) is methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate.
What is the SMILES notation for methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate?
The canonical SMILES for methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate is COC(=O)c1ccc(OCCCCCCCCCCCCOC2CCCCO2)cc1.
What is the InChIKey of methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate?
The InChIKey is MDZZHRFMSWQVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-27-25(26)22-15-17-23(18-16-22)28-19-11-8-6-4-2-3-5-7-9-12-20-29-24-14-10-13-21-30-24/h15-18,24H,2-14,19-21H2,1H3.
What are the key properties of methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate?
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate has a molecular weight of 420.59 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate is sourced from PubChem (CID 67066837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).