17-methylpentatriacontane;2-methylprop-2-enoic acid

C40H80O2 — CID 157447806

IUPAC17-methylpentatriacontane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74.C4H6O2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-36(3)34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2;1-3(2)4(5)6/h36H,4-35H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyBSKYFKULBPZNGC-UHFFFAOYSA-N
MW593.08 g/mol
LogP14.79
Rot. Bonds33

About 17-methylpentatriacontane;2-methylprop-2-enoic acid

17-methylpentatriacontane;2-methylprop-2-enoic acid (PubChem CID 157447806) has the molecular formula C40H80O2 and a molecular weight of 593.08 g/mol. Its IUPAC name is 17-methylpentatriacontane;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name17-methylpentatriacontane;2-methylprop-2-enoic acid
PubChem CID157447806
Molecular FormulaC40H80O2
Molecular Weight593.08 g/mol
Exact Mass592.62
IUPAC Name17-methylpentatriacontane;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H74.C4H6O2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-36(3)34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2;1-3(2)4(5)6/h36H,4-35H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyBSKYFKULBPZNGC-UHFFFAOYSA-N
XLogP14.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 514.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-methylpentatriacontane;2-methylprop-2-enoic acid?
The IUPAC name of 17-methylpentatriacontane;2-methylprop-2-enoic acid (CID 157447806) is 17-methylpentatriacontane;2-methylprop-2-enoic acid.
What is the SMILES notation for 17-methylpentatriacontane;2-methylprop-2-enoic acid?
The canonical SMILES for 17-methylpentatriacontane;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCC.
What is the InChIKey of 17-methylpentatriacontane;2-methylprop-2-enoic acid?
The InChIKey is BSKYFKULBPZNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74.C4H6O2/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-36(3)34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2;1-3(2)4(5)6/h36H,4-35H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of 17-methylpentatriacontane;2-methylprop-2-enoic acid?
17-methylpentatriacontane;2-methylprop-2-enoic acid has a molecular weight of 593.08 g/mol, XLogP of 14.79, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methylpentatriacontane;2-methylprop-2-enoic acid is sourced from PubChem (CID 157447806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).