3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol

C21H22O — CID 174262424

IUPAC3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
SMILESOCCCC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C21H22O/c22-14-4-7-15-6-3-9-19-18(15)12-13-20-17-8-2-1-5-16(17)10-11-21(19)20/h1-2,5,8,10-13,15,22H,3-4,6-7,9,14H2
InChIKeyXETNKSJIZPGTKQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.19
Rot. Bonds3

About 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol

3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol (PubChem CID 174262424) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
PubChem CID174262424
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
SMILESOCCCC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C21H22O/c22-14-4-7-15-6-3-9-19-18(15)12-13-20-17-8-2-1-5-16(17)10-11-21(19)20/h1-2,5,8,10-13,15,22H,3-4,6-7,9,14H2
InChIKeyXETNKSJIZPGTKQ-UHFFFAOYSA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol?
The IUPAC name of 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol (CID 174262424) is 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol.
What is the SMILES notation for 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol?
The canonical SMILES for 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol is OCCCC1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol?
The InChIKey is XETNKSJIZPGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c22-14-4-7-15-6-3-9-19-18(15)12-13-20-17-8-2-1-5-16(17)10-11-21(19)20/h1-2,5,8,10-13,15,22H,3-4,6-7,9,14H2.
What are the key properties of 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol?
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol has a molecular weight of 290.41 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol is sourced from PubChem (CID 174262424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).