1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene

C84H118N2O5 — CID 163577386

IUPAC1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene
SMILESCC(C)c1ccc2c(c1)NC(=O)C2.CC(C)c1ccc2c(c1)NC(=O)CO2.CC(C)c1ccc2c(c1)OCC(=O)C2.CCCCC(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChIInChI=1S/C12H14O2.C12H18.C11H13NO2.C11H13NO.C11H16.2C10H14.C7H16/c1-8(2)9-3-4-10-5-11(13)7-14-12(10)6-9;1-8(2)12-10(4)6-9(3)7-11(12)5;1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10;1-7(2)8-3-4-9-6-11(13)12-10(9)5-8;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-4-5-6-7(2)3/h3-4,6,8H,5,7H2,1-2H3;6-8H,1-5H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,7H,6H2,1-2H3,(H,12,13);5-8H,1-4H3;2*4-8H,1-3H3;7H,4-6H2,1-3H3
InChIKeyGEQWIIOSZJPXOU-UHFFFAOYSA-N
MW1235.88 g/mol
LogP22.99
Rot. Bonds10

About 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene

1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene (PubChem CID 163577386) has the molecular formula C84H118N2O5 and a molecular weight of 1235.88 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene
PubChem CID163577386
Molecular FormulaC84H118N2O5
Molecular Weight1235.88 g/mol
Exact Mass1234.90
IUPAC Name1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene
SMILESCC(C)c1ccc2c(c1)NC(=O)C2.CC(C)c1ccc2c(c1)NC(=O)CO2.CC(C)c1ccc2c(c1)OCC(=O)C2.CCCCC(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChIInChI=1S/C12H14O2.C12H18.C11H13NO2.C11H13NO.C11H16.2C10H14.C7H16/c1-8(2)9-3-4-10-5-11(13)7-14-12(10)6-9;1-8(2)12-10(4)6-9(3)7-11(12)5;1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10;1-7(2)8-3-4-9-6-11(13)12-10(9)5-8;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-4-5-6-7(2)3/h3-4,6,8H,5,7H2,1-2H3;6-8H,1-5H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,7H,6H2,1-2H3,(H,12,13);5-8H,1-4H3;2*4-8H,1-3H3;7H,4-6H2,1-3H3
InChIKeyGEQWIIOSZJPXOU-UHFFFAOYSA-N
XLogP22.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.88
LogP ≤ 522.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene?
The IUPAC name of 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene (CID 163577386) is 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene?
The canonical SMILES for 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene is CC(C)c1ccc2c(c1)NC(=O)C2.CC(C)c1ccc2c(c1)NC(=O)CO2.CC(C)c1ccc2c(c1)OCC(=O)C2.CCCCC(C)C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(C)cc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.
What is the InChIKey of 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene?
The InChIKey is GEQWIIOSZJPXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C12H18.C11H13NO2.C11H13NO.C11H16.2C10H14.C7H16/c1-8(2)9-3-4-10-5-11(13)7-14-12(10)6-9;1-8(2)12-10(4)6-9(3)7-11(12)5;1-7(2)8-3-4-10-9(5-8)12-11(13)6-14-10;1-7(2)8-3-4-9-6-11(13)12-10(9)5-8;1-8(2)11-6-9(3)5-10(4)7-11;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-4-5-6-7(2)3/h3-4,6,8H,5,7H2,1-2H3;6-8H,1-5H3;3-5,7H,6H2,1-2H3,(H,12,13);3-5,7H,6H2,1-2H3,(H,12,13);5-8H,1-4H3;2*4-8H,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene?
1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene has a molecular weight of 1235.88 g/mol, XLogP of 22.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-ylbenzene;2-methylhexane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;6-propan-2-yl-4H-1,4-benzoxazin-3-one;7-propan-2-yl-4H-chromen-3-one;6-propan-2-yl-1,3-dihydroindol-2-one;1,3,5-trimethyl-2-propan-2-ylbenzene is sourced from PubChem (CID 163577386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).