10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene

C20H28O — CID 58593337

IUPAC10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene
SMILESCCCC1CCC2=C(C1)C(COCC)Cc1ccccc12
InChIInChI=1S/C20H28O/c1-3-7-15-10-11-19-18-9-6-5-8-16(18)13-17(14-21-4-2)20(19)12-15/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3
InChIKeyYZWHAARJPWQLLI-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.25
Rot. Bonds5

About 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene

10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene (PubChem CID 58593337) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene.

Molecular Properties

Compound Name10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene
PubChem CID58593337
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene
SMILESCCCC1CCC2=C(C1)C(COCC)Cc1ccccc12
InChIInChI=1S/C20H28O/c1-3-7-15-10-11-19-18-9-6-5-8-16(18)13-17(14-21-4-2)20(19)12-15/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3
InChIKeyYZWHAARJPWQLLI-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene?
The IUPAC name of 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene (CID 58593337) is 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene.
What is the SMILES notation for 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene?
The canonical SMILES for 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene is CCCC1CCC2=C(C1)C(COCC)Cc1ccccc12.
What is the InChIKey of 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene?
The InChIKey is YZWHAARJPWQLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-3-7-15-10-11-19-18-9-6-5-8-16(18)13-17(14-21-4-2)20(19)12-15/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3.
What are the key properties of 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene?
10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene has a molecular weight of 284.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(ethoxymethyl)-2-propyl-1,2,3,4,9,10-hexahydrophenanthrene is sourced from PubChem (CID 58593337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).