3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol

C17H24O3 — CID 162942022

IUPAC3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol
SMILESCC(C)=CCc1ccc(O)c2c1CCC(C(C)O)OC2
InChIInChI=1S/C17H24O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6,8,12,17-19H,5,7,9-10H2,1-3H3
InChIKeyCOPHMTADRKEOGE-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.11
Rot. Bonds3

About 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol

3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol (PubChem CID 162942022) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol
PubChem CID162942022
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol
SMILESCC(C)=CCc1ccc(O)c2c1CCC(C(C)O)OC2
InChIInChI=1S/C17H24O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6,8,12,17-19H,5,7,9-10H2,1-3H3
InChIKeyCOPHMTADRKEOGE-UHFFFAOYSA-N
XLogP3.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol?
The IUPAC name of 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol (CID 162942022) is 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol.
What is the SMILES notation for 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol?
The canonical SMILES for 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol is CC(C)=CCc1ccc(O)c2c1CCC(C(C)O)OC2.
What is the InChIKey of 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol?
The InChIKey is COPHMTADRKEOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6,8,12,17-19H,5,7,9-10H2,1-3H3.
What are the key properties of 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol?
3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol has a molecular weight of 276.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol is sourced from PubChem (CID 162942022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).