5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate

C17H32O4 — CID 59107239

IUPAC5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
SMILESCCCCCCCOC(=O)C(C)CC(C)(CC)C(=O)OC
InChIInChI=1S/C17H32O4/c1-6-8-9-10-11-12-21-15(18)14(3)13-17(4,7-2)16(19)20-5/h14H,6-13H2,1-5H3
InChIKeyMDWSMTUCLVIJTL-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.12
Rot. Bonds11

About 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate

5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 59107239) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
PubChem CID59107239
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
SMILESCCCCCCCOC(=O)C(C)CC(C)(CC)C(=O)OC
InChIInChI=1S/C17H32O4/c1-6-8-9-10-11-12-21-15(18)14(3)13-17(4,7-2)16(19)20-5/h14H,6-13H2,1-5H3
InChIKeyMDWSMTUCLVIJTL-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.12
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 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate (CID 59107239) is 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate is CCCCCCCOC(=O)C(C)CC(C)(CC)C(=O)OC.
What is the InChIKey of 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is MDWSMTUCLVIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-6-8-9-10-11-12-21-15(18)14(3)13-17(4,7-2)16(19)20-5/h14H,6-13H2,1-5H3.
What are the key properties of 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 59107239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).