1-O-decyl 3-O-hexan-3-yl propanedioate

C19H36O4 — CID 91703486

IUPAC1-O-decyl 3-O-hexan-3-yl propanedioate
SMILESCCCCCCCCCCOC(=O)CC(=O)OC(CC)CCC
InChIInChI=1S/C19H36O4/c1-4-7-8-9-10-11-12-13-15-22-18(20)16-19(21)23-17(6-3)14-5-2/h17H,4-16H2,1-3H3
InChIKeyPTPJYVICHXHHHL-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.18
Rot. Bonds15

About 1-O-decyl 3-O-hexan-3-yl propanedioate

1-O-decyl 3-O-hexan-3-yl propanedioate (PubChem CID 91703486) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 1-O-decyl 3-O-hexan-3-yl propanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-hexan-3-yl propanedioate
PubChem CID91703486
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name1-O-decyl 3-O-hexan-3-yl propanedioate
SMILESCCCCCCCCCCOC(=O)CC(=O)OC(CC)CCC
InChIInChI=1S/C19H36O4/c1-4-7-8-9-10-11-12-13-15-22-18(20)16-19(21)23-17(6-3)14-5-2/h17H,4-16H2,1-3H3
InChIKeyPTPJYVICHXHHHL-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-heptan-4-yl 1-O-octyl propanedioate
CID 91703951
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
3-O-hexan-3-yl 1-O-(4-methylpentyl) propanedioate
CID 91698553
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
3-O-(3-methylpentan-2-yl) 1-O-pentadecyl propanedioate
CID 91703699
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-hexan-3-yl propanedioate?
The IUPAC name of 1-O-decyl 3-O-hexan-3-yl propanedioate (CID 91703486) is 1-O-decyl 3-O-hexan-3-yl propanedioate.
What is the SMILES notation for 1-O-decyl 3-O-hexan-3-yl propanedioate?
The canonical SMILES for 1-O-decyl 3-O-hexan-3-yl propanedioate is CCCCCCCCCCOC(=O)CC(=O)OC(CC)CCC.
What is the InChIKey of 1-O-decyl 3-O-hexan-3-yl propanedioate?
The InChIKey is PTPJYVICHXHHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-7-8-9-10-11-12-13-15-22-18(20)16-19(21)23-17(6-3)14-5-2/h17H,4-16H2,1-3H3.
What are the key properties of 1-O-decyl 3-O-hexan-3-yl propanedioate?
1-O-decyl 3-O-hexan-3-yl propanedioate has a molecular weight of 328.49 g/mol, XLogP of 5.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-hexan-3-yl propanedioate is sourced from PubChem (CID 91703486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).