[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate

C7H14O5 — CID 87346311

IUPAC[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate
SMILESO=COCCC(CO)(CO)CO
InChIInChI=1S/C7H14O5/c8-3-7(4-9,5-10)1-2-12-6-11/h6,8-10H,1-5H2
InChIKeyOPOTWSMBSPWIHF-UHFFFAOYSA-N
MW178.18 g/mol
LogP-1.49
Rot. Bonds7

About [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate

[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate (PubChem CID 87346311) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate.

Molecular Properties

Compound Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate
PubChem CID87346311
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate
SMILESO=COCCC(CO)(CO)CO
InChIInChI=1S/C7H14O5/c8-3-7(4-9,5-10)1-2-12-6-11/h6,8-10H,1-5H2
InChIKeyOPOTWSMBSPWIHF-UHFFFAOYSA-N
XLogP-1.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate?
The IUPAC name of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate (CID 87346311) is [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate.
What is the SMILES notation for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate?
The canonical SMILES for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate is O=COCCC(CO)(CO)CO.
What is the InChIKey of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate?
The InChIKey is OPOTWSMBSPWIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c8-3-7(4-9,5-10)1-2-12-6-11/h6,8-10H,1-5H2.
What are the key properties of [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate?
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate has a molecular weight of 178.18 g/mol, XLogP of -1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3,3-bis(hydroxymethyl)butyl] formate is sourced from PubChem (CID 87346311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).