3,6-diheptyl-1,4-dioxane-2,5-dione

C18H32O4 — CID 14460388

IUPAC3,6-diheptyl-1,4-dioxane-2,5-dione
SMILESCCCCCCCC1OC(=O)C(CCCCCCC)OC1=O
InChIInChI=1S/C18H32O4/c1-3-5-7-9-11-13-15-17(19)22-16(18(20)21-15)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyVIRXQGPZSJOHIG-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.54
Rot. Bonds12

About 3,6-diheptyl-1,4-dioxane-2,5-dione

3,6-diheptyl-1,4-dioxane-2,5-dione (PubChem CID 14460388) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3,6-diheptyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3,6-diheptyl-1,4-dioxane-2,5-dione
PubChem CID14460388
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3,6-diheptyl-1,4-dioxane-2,5-dione
SMILESCCCCCCCC1OC(=O)C(CCCCCCC)OC1=O
InChIInChI=1S/C18H32O4/c1-3-5-7-9-11-13-15-17(19)22-16(18(20)21-15)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyVIRXQGPZSJOHIG-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.54
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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Related Compounds

3-butyloxiran-2-one
CID 18762090
3-nonyloxetane-2,4-dione
CID 87532887
6-undecyloxane-2,5-dione
CID 70399836
(2R)-3,4-difluoro-2-heptyl-2H-furan-5-one
CID 125489263
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
2-hexyloxetan-3-one
CID 174264263
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 162020847
4-dodecyloxetan-2-one
CID 90110174
5-methyl-3-nonyloxolan-2-one
CID 143081065
4-methyl-2-nonyl-1,3-oxathiolan-5-one
CID 139877746
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-1,4-dioxane-2,5-dione
CID 130383917

Frequently Asked Questions

What is the IUPAC name of 3,6-diheptyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3,6-diheptyl-1,4-dioxane-2,5-dione (CID 14460388) is 3,6-diheptyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3,6-diheptyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3,6-diheptyl-1,4-dioxane-2,5-dione is CCCCCCCC1OC(=O)C(CCCCCCC)OC1=O.
What is the InChIKey of 3,6-diheptyl-1,4-dioxane-2,5-dione?
The InChIKey is VIRXQGPZSJOHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-5-7-9-11-13-15-17(19)22-16(18(20)21-15)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 3,6-diheptyl-1,4-dioxane-2,5-dione?
3,6-diheptyl-1,4-dioxane-2,5-dione has a molecular weight of 312.45 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diheptyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 14460388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).