1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol

C27H50O — CID 159636901

IUPAC1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol
SMILESCCCCC(C)(CCCC)c1ccc(C)cc1.CCCCC(C)(O)CCCC
InChIInChI=1S/C17H28.C10H22O/c1-5-7-13-17(4,14-8-6-2)16-11-9-15(3)10-12-16;1-4-6-8-10(3,11)9-7-5-2/h9-12H,5-8,13-14H2,1-4H3;11H,4-9H2,1-3H3
InChIKeyMPVZASFHBOKVQY-UHFFFAOYSA-N
MW390.70 g/mol
LogP8.75
Rot. Bonds13

About 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol

1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol (PubChem CID 159636901) has the molecular formula C27H50O and a molecular weight of 390.70 g/mol. Its IUPAC name is 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol.

Molecular Properties

Compound Name1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol
PubChem CID159636901
Molecular FormulaC27H50O
Molecular Weight390.70 g/mol
Exact Mass390.39
IUPAC Name1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol
SMILESCCCCC(C)(CCCC)c1ccc(C)cc1.CCCCC(C)(O)CCCC
InChIInChI=1S/C17H28.C10H22O/c1-5-7-13-17(4,14-8-6-2)16-11-9-15(3)10-12-16;1-4-6-8-10(3,11)9-7-5-2/h9-12H,5-8,13-14H2,1-4H3;11H,4-9H2,1-3H3
InChIKeyMPVZASFHBOKVQY-UHFFFAOYSA-N
XLogP8.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol?
The IUPAC name of 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol (CID 159636901) is 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol.
What is the SMILES notation for 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol?
The canonical SMILES for 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol is CCCCC(C)(CCCC)c1ccc(C)cc1.CCCCC(C)(O)CCCC.
What is the InChIKey of 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol?
The InChIKey is MPVZASFHBOKVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28.C10H22O/c1-5-7-13-17(4,14-8-6-2)16-11-9-15(3)10-12-16;1-4-6-8-10(3,11)9-7-5-2/h9-12H,5-8,13-14H2,1-4H3;11H,4-9H2,1-3H3.
What are the key properties of 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol?
1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol has a molecular weight of 390.70 g/mol, XLogP of 8.75, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-methylnonan-5-yl)benzene;5-methylnonan-5-ol is sourced from PubChem (CID 159636901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).