[4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen

C18H22O6 — CID 158556157

IUPAC[4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen
SMILESO=COCc1ccc(COC=O)cc1.OCc1ccc(CO)cc1.[H][H]
InChIInChI=1S/C10H10O4.C8H10O2.H2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12;9-5-7-1-2-8(6-10)4-3-7;/h1-4,7-8H,5-6H2;1-4,9-10H,5-6H2;1H
InChIKeyHQHZICYXHQYHSJ-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.95
Rot. Bonds8

About [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen

[4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen (PubChem CID 158556157) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen.

Molecular Properties

Compound Name[4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen
PubChem CID158556157
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name[4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen
SMILESO=COCc1ccc(COC=O)cc1.OCc1ccc(CO)cc1.[H][H]
InChIInChI=1S/C10H10O4.C8H10O2.H2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12;9-5-7-1-2-8(6-10)4-3-7;/h1-4,7-8H,5-6H2;1-4,9-10H,5-6H2;1H
InChIKeyHQHZICYXHQYHSJ-UHFFFAOYSA-N
XLogP1.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;(4-hydroxyphenyl)methyl formate
CID 173269022
(4-phosphanylphenyl)methyl formate
CID 91097019
[4-(ethenoxymethyl)phenyl]methyl formate
CID 139924907
[4-(hydroxymethyl)phenoxy]methyl formate
CID 155618940
(4-cyanophenyl)methyl formate
CID 18398424
[4-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87851581
[4-(1-fluorocyclopropyl)phenyl]methyl formate
CID 171720322
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
(3,4-difluorophenyl)methyl formate
CID 87852383
[3-(hydroxymethoxy)phenyl]methyl formate
CID 57136163
2-[[4-(hydroxymethyl)phenyl]methoxy]benzaldehyde
CID 110005164
[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]methyl formate
CID 156509255

Frequently Asked Questions

What is the IUPAC name of [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen?
The IUPAC name of [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen (CID 158556157) is [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen.
What is the SMILES notation for [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen?
The canonical SMILES for [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen is O=COCc1ccc(COC=O)cc1.OCc1ccc(CO)cc1.[H][H].
What is the InChIKey of [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen?
The InChIKey is HQHZICYXHQYHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C8H10O2.H2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12;9-5-7-1-2-8(6-10)4-3-7;/h1-4,7-8H,5-6H2;1-4,9-10H,5-6H2;1H.
What are the key properties of [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen?
[4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen has a molecular weight of 334.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(formyloxymethyl)phenyl]methyl formate;[4-(hydroxymethyl)phenyl]methanol;molecular hydrogen is sourced from PubChem (CID 158556157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).