2-methylhexadecane-4,7-dione

C17H32O2 — CID 57053022

IUPAC2-methylhexadecane-4,7-dione
SMILESCCCCCCCCCC(=O)CCC(=O)CC(C)C
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-16(18)12-13-17(19)14-15(2)3/h15H,4-14H2,1-3H3
InChIKeyVKHLXAICGWGROS-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.09
Rot. Bonds13

About 2-methylhexadecane-4,7-dione

2-methylhexadecane-4,7-dione (PubChem CID 57053022) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 2-methylhexadecane-4,7-dione.

Molecular Properties

Compound Name2-methylhexadecane-4,7-dione
PubChem CID57053022
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name2-methylhexadecane-4,7-dione
SMILESCCCCCCCCCC(=O)CCC(=O)CC(C)C
InChIInChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-16(18)12-13-17(19)14-15(2)3/h15H,4-14H2,1-3H3
InChIKeyVKHLXAICGWGROS-UHFFFAOYSA-N
XLogP5.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylhexadecan-4-one
CID 63411798
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
9-bromo-2-methylnonan-4-one
CID 173106418
2-hydroxyundecan-4-one
CID 57218315
2-methyltetradecan-5-one
CID 19931308
35-methylhexatriacontan-18-one
CID 154265958

Frequently Asked Questions

What is the IUPAC name of 2-methylhexadecane-4,7-dione?
The IUPAC name of 2-methylhexadecane-4,7-dione (CID 57053022) is 2-methylhexadecane-4,7-dione.
What is the SMILES notation for 2-methylhexadecane-4,7-dione?
The canonical SMILES for 2-methylhexadecane-4,7-dione is CCCCCCCCCC(=O)CCC(=O)CC(C)C.
What is the InChIKey of 2-methylhexadecane-4,7-dione?
The InChIKey is VKHLXAICGWGROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-16(18)12-13-17(19)14-15(2)3/h15H,4-14H2,1-3H3.
What are the key properties of 2-methylhexadecane-4,7-dione?
2-methylhexadecane-4,7-dione has a molecular weight of 268.44 g/mol, XLogP of 5.09, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexadecane-4,7-dione is sourced from PubChem (CID 57053022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).