2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene

C17H30O4 — CID 70150863

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESC=CCOCC1=CC2CCC1C2.CCC(CO)(CO)CO
InChIInChI=1S/C11H16O.C6H14O3/c1-2-5-12-8-11-7-9-3-4-10(11)6-9;1-2-6(3-7,4-8)5-9/h2,7,9-10H,1,3-6,8H2;7-9H,2-5H2,1H3
InChIKeyAYSSHVMEIVJGAC-UHFFFAOYSA-N
MW298.42 g/mol
LogP1.90
Rot. Bonds8

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 70150863) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID70150863
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESC=CCOCC1=CC2CCC1C2.CCC(CO)(CO)CO
InChIInChI=1S/C11H16O.C6H14O3/c1-2-5-12-8-11-7-9-3-4-10(11)6-9;1-2-6(3-7,4-8)5-9/h2,7,9-10H,1,3-6,8H2;7-9H,2-5H2,1H3
InChIKeyAYSSHVMEIVJGAC-UHFFFAOYSA-N
XLogP1.90
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 70150863) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene is C=CCOCC1=CC2CCC1C2.CCC(CO)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is AYSSHVMEIVJGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C6H14O3/c1-2-5-12-8-11-7-9-3-4-10(11)6-9;1-2-6(3-7,4-8)5-9/h2,7,9-10H,1,3-6,8H2;7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 298.42 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(prop-2-enoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 70150863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).