1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione

C21H38O4 — CID 11792472

IUPAC1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione
SMILESCCCCCCCCCC(=O)CCC(=O)CCCCC1(C)OCCO1
InChIInChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-12-19(22)14-15-20(23)13-10-11-16-21(2)24-17-18-25-21/h3-18H2,1-2H3
InChIKeyWWHCVDXTLTZFIS-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.37
Rot. Bonds16

About 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione

1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione (PubChem CID 11792472) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione.

Molecular Properties

Compound Name1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione
PubChem CID11792472
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione
SMILESCCCCCCCCCC(=O)CCC(=O)CCCCC1(C)OCCO1
InChIInChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-12-19(22)14-15-20(23)13-10-11-16-21(2)24-17-18-25-21/h3-18H2,1-2H3
InChIKeyWWHCVDXTLTZFIS-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione?
The IUPAC name of 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione (CID 11792472) is 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione.
What is the SMILES notation for 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione?
The canonical SMILES for 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione is CCCCCCCCCC(=O)CCC(=O)CCCCC1(C)OCCO1.
What is the InChIKey of 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione?
The InChIKey is WWHCVDXTLTZFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-12-19(22)14-15-20(23)13-10-11-16-21(2)24-17-18-25-21/h3-18H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione?
1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione has a molecular weight of 354.53 g/mol, XLogP of 5.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione is sourced from PubChem (CID 11792472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).