[2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate

C18H31O6P — CID 22754696

IUPAC[2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate
SMILESCCCCC(C)(CC)c1cc(OC)c(OP(=O)(OC)OC)c(OC)c1
InChIInChI=1S/C18H31O6P/c1-8-10-11-18(3,9-2)14-12-15(20-4)17(16(13-14)21-5)24-25(19,22-6)23-7/h12-13H,8-11H2,1-7H3
InChIKeyXJVJBFGQRBUGTB-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.34
Rot. Bonds11

About [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate

[2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate (PubChem CID 22754696) has the molecular formula C18H31O6P and a molecular weight of 374.41 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate
PubChem CID22754696
Molecular FormulaC18H31O6P
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Name[2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate
SMILESCCCCC(C)(CC)c1cc(OC)c(OP(=O)(OC)OC)c(OC)c1
InChIInChI=1S/C18H31O6P/c1-8-10-11-18(3,9-2)14-12-15(20-4)17(16(13-14)21-5)24-25(19,22-6)23-7/h12-13H,8-11H2,1-7H3
InChIKeyXJVJBFGQRBUGTB-UHFFFAOYSA-N
XLogP5.34
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate?
The IUPAC name of [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate (CID 22754696) is [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate.
What is the SMILES notation for [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate?
The canonical SMILES for [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate is CCCCC(C)(CC)c1cc(OC)c(OP(=O)(OC)OC)c(OC)c1.
What is the InChIKey of [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate?
The InChIKey is XJVJBFGQRBUGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O6P/c1-8-10-11-18(3,9-2)14-12-15(20-4)17(16(13-14)21-5)24-25(19,22-6)23-7/h12-13H,8-11H2,1-7H3.
What are the key properties of [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate?
[2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate has a molecular weight of 374.41 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(3-methylheptan-3-yl)phenyl] dimethyl phosphate is sourced from PubChem (CID 22754696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).