4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran

C28H32O — CID 174819052

IUPAC4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran
SMILESC1=CCOC=C1.CC(C)CC1CCC(C)c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C23H26.C5H6O/c1-15(2)14-18-9-8-16(3)23-20(18)12-13-21-19-7-5-4-6-17(19)10-11-22(21)23;1-2-4-6-5-3-1/h4-7,10-13,15-16,18H,8-9,14H2,1-3H3;1-4H,5H2
InChIKeyHKOKWJYRPIFKEA-UHFFFAOYSA-N
MW384.56 g/mol
LogP8.11
Rot. Bonds2

About 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran

4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran (PubChem CID 174819052) has the molecular formula C28H32O and a molecular weight of 384.56 g/mol. Its IUPAC name is 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran.

Molecular Properties

Compound Name4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran
PubChem CID174819052
Molecular FormulaC28H32O
Molecular Weight384.56 g/mol
Exact Mass384.25
IUPAC Name4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran
SMILESC1=CCOC=C1.CC(C)CC1CCC(C)c2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C23H26.C5H6O/c1-15(2)14-18-9-8-16(3)23-20(18)12-13-21-19-7-5-4-6-17(19)10-11-22(21)23;1-2-4-6-5-3-1/h4-7,10-13,15-16,18H,8-9,14H2,1-3H3;1-4H,5H2
InChIKeyHKOKWJYRPIFKEA-UHFFFAOYSA-N
XLogP8.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 58.11
H-Bond Donors ≤ 50
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 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran?
The IUPAC name of 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran (CID 174819052) is 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran.
What is the SMILES notation for 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran?
The canonical SMILES for 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran is C1=CCOC=C1.CC(C)CC1CCC(C)c2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran?
The InChIKey is HKOKWJYRPIFKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26.C5H6O/c1-15(2)14-18-9-8-16(3)23-20(18)12-13-21-19-7-5-4-6-17(19)10-11-22(21)23;1-2-4-6-5-3-1/h4-7,10-13,15-16,18H,8-9,14H2,1-3H3;1-4H,5H2.
What are the key properties of 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran?
4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran has a molecular weight of 384.56 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran is sourced from PubChem (CID 174819052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).