(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate

C30H44O5 — CID 139806197

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate
SMILESCCCc1cc(OC)c(C(=O)Oc2c(C(C)(C)C)cc(OC)cc2C(C)(C)C)c(CCC)c1OC
InChIInChI=1S/C30H44O5/c1-12-14-19-16-24(33-10)25(21(15-13-2)26(19)34-11)28(31)35-27-22(29(3,4)5)17-20(32-9)18-23(27)30(6,7)8/h16-18H,12-15H2,1-11H3
InChIKeyMVPVNLCQRVZFMC-UHFFFAOYSA-N
MW484.68 g/mol
LogP7.43
Rot. Bonds9

About (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate

(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate (PubChem CID 139806197) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate
PubChem CID139806197
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate
SMILESCCCc1cc(OC)c(C(=O)Oc2c(C(C)(C)C)cc(OC)cc2C(C)(C)C)c(CCC)c1OC
InChIInChI=1S/C30H44O5/c1-12-14-19-16-24(33-10)25(21(15-13-2)26(19)34-11)28(31)35-27-22(29(3,4)5)17-20(32-9)18-23(27)30(6,7)8/h16-18H,12-15H2,1-11H3
InChIKeyMVPVNLCQRVZFMC-UHFFFAOYSA-N
XLogP7.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate (CID 139806197) is (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate is CCCc1cc(OC)c(C(=O)Oc2c(C(C)(C)C)cc(OC)cc2C(C)(C)C)c(CCC)c1OC.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate?
The InChIKey is MVPVNLCQRVZFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5/c1-12-14-19-16-24(33-10)25(21(15-13-2)26(19)34-11)28(31)35-27-22(29(3,4)5)17-20(32-9)18-23(27)30(6,7)8/h16-18H,12-15H2,1-11H3.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate?
(2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate has a molecular weight of 484.68 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) 3,6-dimethoxy-2,4-dipropylbenzoate is sourced from PubChem (CID 139806197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).