3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal

C18H29O4P — CID 87800452

IUPAC3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal
SMILESCC(C)(C)OP(=O)(Cc1ccc(CCC=O)cc1)OC(C)(C)C
InChIInChI=1S/C18H29O4P/c1-17(2,3)21-23(20,22-18(4,5)6)14-16-11-9-15(10-12-16)8-7-13-19/h9-13H,7-8,14H2,1-6H3
InChIKeyZNTYHNHTXAQEEN-UHFFFAOYSA-N
MW340.40 g/mol
LogP5.14
Rot. Bonds7

About 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal

3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal (PubChem CID 87800452) has the molecular formula C18H29O4P and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal.

Molecular Properties

Compound Name3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal
PubChem CID87800452
Molecular FormulaC18H29O4P
Molecular Weight340.40 g/mol
Exact Mass340.18
IUPAC Name3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal
SMILESCC(C)(C)OP(=O)(Cc1ccc(CCC=O)cc1)OC(C)(C)C
InChIInChI=1S/C18H29O4P/c1-17(2,3)21-23(20,22-18(4,5)6)14-16-11-9-15(10-12-16)8-7-13-19/h9-13H,7-8,14H2,1-6H3
InChIKeyZNTYHNHTXAQEEN-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal?
The IUPAC name of 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal (CID 87800452) is 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal.
What is the SMILES notation for 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal?
The canonical SMILES for 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal is CC(C)(C)OP(=O)(Cc1ccc(CCC=O)cc1)OC(C)(C)C.
What is the InChIKey of 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal?
The InChIKey is ZNTYHNHTXAQEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29O4P/c1-17(2,3)21-23(20,22-18(4,5)6)14-16-11-9-15(10-12-16)8-7-13-19/h9-13H,7-8,14H2,1-6H3.
What are the key properties of 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal?
3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal has a molecular weight of 340.40 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]propanal is sourced from PubChem (CID 87800452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).