1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate

C17H28O4 — CID 102390204

IUPAC1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate
SMILESCCCCCCC#CC(C)(CCC(=O)OC)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-5-7-8-9-10-11-13-17(3,16(19)21-6-2)14-12-15(18)20-4/h5-10,12,14H2,1-4H3
InChIKeyDETJOAYBAVVDKD-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.48
Rot. Bonds9

About 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate

1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate (PubChem CID 102390204) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate
PubChem CID102390204
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate
SMILESCCCCCCC#CC(C)(CCC(=O)OC)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-5-7-8-9-10-11-13-17(3,16(19)21-6-2)14-12-15(18)20-4/h5-10,12,14H2,1-4H3
InChIKeyDETJOAYBAVVDKD-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 5-O-prop-2-enyl 2-methyl-2-oct-1-ynylpentanedioate
CID 102390201
ethyl 2-but-3-enyl-2-methyldec-3-ynoate
CID 25228557
methyl octadec-9-ynoate
CID 534587
methyl 8-oxooctadec-9-ynoate
CID 71332554
ethyl undec-5-ynoate
CID 135056494
methyl 11-hydroxyoctadeca-9,12-diynoate
CID 10913809
methyl 5,5-dimethylundecanoate
CID 138647692
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
CID 14382178

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate (CID 102390204) is 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate is CCCCCCC#CC(C)(CCC(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate?
The InChIKey is DETJOAYBAVVDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-7-8-9-10-11-13-17(3,16(19)21-6-2)14-12-15(18)20-4/h5-10,12,14H2,1-4H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate?
1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-methyl-2-oct-1-ynylpentanedioate is sourced from PubChem (CID 102390204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).