1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene

C50H76O2 — CID 158434662

IUPAC1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene
SMILESC.C.C1OC1CC1CO1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(Cc2ccc(C(C)C)cc2)cc1.CC(C)c1cccc(C(C)C)c1
InChIInChI=1S/C19H24.2C12H18.C5H8O2.2CH4/c1-14(2)18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)15(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1(4-2-6-4)5-3-7-5;;/h5-12,14-15H,13H2,1-4H3;2*5-10H,1-4H3;4-5H,1-3H2;2*1H4
InChIKeyHCBRRMHRIQKXKF-UHFFFAOYSA-N
MW709.16 g/mol
LogP14.84
Rot. Bonds10

About 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene

1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene (PubChem CID 158434662) has the molecular formula C50H76O2 and a molecular weight of 709.16 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene.

Molecular Properties

Compound Name1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene
PubChem CID158434662
Molecular FormulaC50H76O2
Molecular Weight709.16 g/mol
Exact Mass708.58
IUPAC Name1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene
SMILESC.C.C1OC1CC1CO1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(Cc2ccc(C(C)C)cc2)cc1.CC(C)c1cccc(C(C)C)c1
InChIInChI=1S/C19H24.2C12H18.C5H8O2.2CH4/c1-14(2)18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)15(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1(4-2-6-4)5-3-7-5;;/h5-12,14-15H,13H2,1-4H3;2*5-10H,1-4H3;4-5H,1-3H2;2*1H4
InChIKeyHCBRRMHRIQKXKF-UHFFFAOYSA-N
XLogP14.84
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.16
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene?
The IUPAC name of 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene (CID 158434662) is 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene.
What is the SMILES notation for 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene?
The canonical SMILES for 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene is C.C.C1OC1CC1CO1.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(Cc2ccc(C(C)C)cc2)cc1.CC(C)c1cccc(C(C)C)c1.
What is the InChIKey of 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene?
The InChIKey is HCBRRMHRIQKXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24.2C12H18.C5H8O2.2CH4/c1-14(2)18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)15(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1(4-2-6-4)5-3-7-5;;/h5-12,14-15H,13H2,1-4H3;2*5-10H,1-4H3;4-5H,1-3H2;2*1H4.
What are the key properties of 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene?
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene has a molecular weight of 709.16 g/mol, XLogP of 14.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;methane;2-(oxiran-2-ylmethyl)oxirane;1-propan-2-yl-4-[(4-propan-2-ylphenyl)methyl]benzene is sourced from PubChem (CID 158434662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).