cumene;ethane;methane;2-propan-2-ylnaphthalene

C41H72 — CID 158431045

IUPACcumene;ethane;methane;2-propan-2-ylnaphthalene
SMILESC.C.C.C.CC.CC.CC.CC(C)c1ccc2ccccc2c1.CC(C)c1ccccc1.CC(C)c1ccccc1
InChIInChI=1S/C13H14.2C9H12.3C2H6.4CH4/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;2*1-8(2)9-6-4-3-5-7-9;3*1-2;;;;/h3-10H,1-2H3;2*3-8H,1-2H3;3*1-2H3;4*1H4
InChIKeyHBQTXIFZJVVKDT-UHFFFAOYSA-N
MW565.03 g/mol
LogP15.21
Rot. Bonds3

About cumene;ethane;methane;2-propan-2-ylnaphthalene

cumene;ethane;methane;2-propan-2-ylnaphthalene (PubChem CID 158431045) has the molecular formula C41H72 and a molecular weight of 565.03 g/mol. Its IUPAC name is cumene;ethane;methane;2-propan-2-ylnaphthalene.

Molecular Properties

Compound Namecumene;ethane;methane;2-propan-2-ylnaphthalene
PubChem CID158431045
Molecular FormulaC41H72
Molecular Weight565.03 g/mol
Exact Mass564.56
IUPAC Namecumene;ethane;methane;2-propan-2-ylnaphthalene
SMILESC.C.C.C.CC.CC.CC.CC(C)c1ccc2ccccc2c1.CC(C)c1ccccc1.CC(C)c1ccccc1
InChIInChI=1S/C13H14.2C9H12.3C2H6.4CH4/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;2*1-8(2)9-6-4-3-5-7-9;3*1-2;;;;/h3-10H,1-2H3;2*3-8H,1-2H3;3*1-2H3;4*1H4
InChIKeyHBQTXIFZJVVKDT-UHFFFAOYSA-N
XLogP15.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methane;2-propan-2-ylnaphthalene?
The IUPAC name of cumene;ethane;methane;2-propan-2-ylnaphthalene (CID 158431045) is cumene;ethane;methane;2-propan-2-ylnaphthalene.
What is the SMILES notation for cumene;ethane;methane;2-propan-2-ylnaphthalene?
The canonical SMILES for cumene;ethane;methane;2-propan-2-ylnaphthalene is C.C.C.C.CC.CC.CC.CC(C)c1ccc2ccccc2c1.CC(C)c1ccccc1.CC(C)c1ccccc1.
What is the InChIKey of cumene;ethane;methane;2-propan-2-ylnaphthalene?
The InChIKey is HBQTXIFZJVVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.2C9H12.3C2H6.4CH4/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;2*1-8(2)9-6-4-3-5-7-9;3*1-2;;;;/h3-10H,1-2H3;2*3-8H,1-2H3;3*1-2H3;4*1H4.
What are the key properties of cumene;ethane;methane;2-propan-2-ylnaphthalene?
cumene;ethane;methane;2-propan-2-ylnaphthalene has a molecular weight of 565.03 g/mol, XLogP of 15.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;methane;2-propan-2-ylnaphthalene is sourced from PubChem (CID 158431045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).