butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid

C29H62O2 — CID 143834150

IUPACbutane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid
SMILESCC.CC.CC.CCC(=O)O.CCC(C)C.CCCC.Cc1cc(C)c(C)c(C)c1C
InChIInChI=1S/C11H16.C5H12.C4H10.C3H6O2.3C2H6/c1-7-6-8(2)10(4)11(5)9(7)3;1-4-5(2)3;1-3-4-2;1-2-3(4)5;3*1-2/h6H,1-5H3;5H,4H2,1-3H3;3-4H2,1-2H3;2H2,1H3,(H,4,5);3*1-2H3
InChIKeyVDHURKREMNLBAJ-UHFFFAOYSA-N
MW442.81 g/mol
LogP10.65
Rot. Bonds3

About butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid

butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid (PubChem CID 143834150) has the molecular formula C29H62O2 and a molecular weight of 442.81 g/mol. Its IUPAC name is butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid.

Molecular Properties

Compound Namebutane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid
PubChem CID143834150
Molecular FormulaC29H62O2
Molecular Weight442.81 g/mol
Exact Mass442.47
IUPAC Namebutane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid
SMILESCC.CC.CC.CCC(=O)O.CCC(C)C.CCCC.Cc1cc(C)c(C)c(C)c1C
InChIInChI=1S/C11H16.C5H12.C4H10.C3H6O2.3C2H6/c1-7-6-8(2)10(4)11(5)9(7)3;1-4-5(2)3;1-3-4-2;1-2-3(4)5;3*1-2/h6H,1-5H3;5H,4H2,1-3H3;3-4H2,1-2H3;2H2,1H3,(H,4,5);3*1-2H3
InChIKeyVDHURKREMNLBAJ-UHFFFAOYSA-N
XLogP10.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.81
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid?
The IUPAC name of butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid (CID 143834150) is butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid.
What is the SMILES notation for butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid?
The canonical SMILES for butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid is CC.CC.CC.CCC(=O)O.CCC(C)C.CCCC.Cc1cc(C)c(C)c(C)c1C.
What is the InChIKey of butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid?
The InChIKey is VDHURKREMNLBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C5H12.C4H10.C3H6O2.3C2H6/c1-7-6-8(2)10(4)11(5)9(7)3;1-4-5(2)3;1-3-4-2;1-2-3(4)5;3*1-2/h6H,1-5H3;5H,4H2,1-3H3;3-4H2,1-2H3;2H2,1H3,(H,4,5);3*1-2H3.
What are the key properties of butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid?
butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid has a molecular weight of 442.81 g/mol, XLogP of 10.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;2-methylbutane;1,2,3,4,5-pentamethylbenzene;propanoic acid is sourced from PubChem (CID 143834150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).