2,2-bis(prop-1-enoxymethyl)butan-1-ol

C12H22O3 — CID 57183138

IUPAC2,2-bis(prop-1-enoxymethyl)butan-1-ol
SMILESCC=COCC(CC)(CO)COC=CC
InChIInChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,7-8,13H,6,9-11H2,1-3H3
InChIKeyXVYDEVCPGWBBRA-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.48
Rot. Bonds8

About 2,2-bis(prop-1-enoxymethyl)butan-1-ol

2,2-bis(prop-1-enoxymethyl)butan-1-ol (PubChem CID 57183138) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2,2-bis(prop-1-enoxymethyl)butan-1-ol.

Molecular Properties

Compound Name2,2-bis(prop-1-enoxymethyl)butan-1-ol
PubChem CID57183138
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name2,2-bis(prop-1-enoxymethyl)butan-1-ol
SMILESCC=COCC(CC)(CO)COC=CC
InChIInChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,7-8,13H,6,9-11H2,1-3H3
InChIKeyXVYDEVCPGWBBRA-UHFFFAOYSA-N
XLogP2.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-1-enoxymethyl)butan-1-ol?
The IUPAC name of 2,2-bis(prop-1-enoxymethyl)butan-1-ol (CID 57183138) is 2,2-bis(prop-1-enoxymethyl)butan-1-ol.
What is the SMILES notation for 2,2-bis(prop-1-enoxymethyl)butan-1-ol?
The canonical SMILES for 2,2-bis(prop-1-enoxymethyl)butan-1-ol is CC=COCC(CC)(CO)COC=CC.
What is the InChIKey of 2,2-bis(prop-1-enoxymethyl)butan-1-ol?
The InChIKey is XVYDEVCPGWBBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,7-8,13H,6,9-11H2,1-3H3.
What are the key properties of 2,2-bis(prop-1-enoxymethyl)butan-1-ol?
2,2-bis(prop-1-enoxymethyl)butan-1-ol has a molecular weight of 214.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-1-enoxymethyl)butan-1-ol is sourced from PubChem (CID 57183138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).