1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one

C32H61NO — CID 144915709

IUPAC1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one
SMILESCC1CCCCC1.CCCC(C)=O.CCCN(CCC)CCC.CCCc1ccc(C)c(C)c1
InChIInChI=1S/C11H16.C9H21N.C7H14.C5H10O/c1-4-5-11-7-6-9(2)10(3)8-11;1-4-7-10(8-5-2)9-6-3;1-7-5-3-2-4-6-7;1-3-4-5(2)6/h6-8H,4-5H2,1-3H3;4-9H2,1-3H3;7H,2-6H2,1H3;3-4H2,1-2H3
InChIKeyAGGVSPRJGQYEOF-UHFFFAOYSA-N
MW475.85 g/mol
LogP9.74
Rot. Bonds10

About 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one

1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one (PubChem CID 144915709) has the molecular formula C32H61NO and a molecular weight of 475.85 g/mol. Its IUPAC name is 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one.

Molecular Properties

Compound Name1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one
PubChem CID144915709
Molecular FormulaC32H61NO
Molecular Weight475.85 g/mol
Exact Mass475.48
IUPAC Name1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one
SMILESCC1CCCCC1.CCCC(C)=O.CCCN(CCC)CCC.CCCc1ccc(C)c(C)c1
InChIInChI=1S/C11H16.C9H21N.C7H14.C5H10O/c1-4-5-11-7-6-9(2)10(3)8-11;1-4-7-10(8-5-2)9-6-3;1-7-5-3-2-4-6-7;1-3-4-5(2)6/h6-8H,4-5H2,1-3H3;4-9H2,1-3H3;7H,2-6H2,1H3;3-4H2,1-2H3
InChIKeyAGGVSPRJGQYEOF-UHFFFAOYSA-N
XLogP9.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.85
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one?
The IUPAC name of 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one (CID 144915709) is 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one.
What is the SMILES notation for 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one?
The canonical SMILES for 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one is CC1CCCCC1.CCCC(C)=O.CCCN(CCC)CCC.CCCc1ccc(C)c(C)c1.
What is the InChIKey of 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one?
The InChIKey is AGGVSPRJGQYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C9H21N.C7H14.C5H10O/c1-4-5-11-7-6-9(2)10(3)8-11;1-4-7-10(8-5-2)9-6-3;1-7-5-3-2-4-6-7;1-3-4-5(2)6/h6-8H,4-5H2,1-3H3;4-9H2,1-3H3;7H,2-6H2,1H3;3-4H2,1-2H3.
What are the key properties of 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one?
1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one has a molecular weight of 475.85 g/mol, XLogP of 9.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-propylbenzene;N,N-dipropylpropan-1-amine;methylcyclohexane;pentan-2-one is sourced from PubChem (CID 144915709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).