1,1,1-tri(propan-2-yloxy)heptane-2,3-dione

C16H30O5 — CID 141041790

IUPAC1,1,1-tri(propan-2-yloxy)heptane-2,3-dione
SMILESCCCCC(=O)C(=O)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C16H30O5/c1-8-9-10-14(17)15(18)16(19-11(2)3,20-12(4)5)21-13(6)7/h11-13H,8-10H2,1-7H3
InChIKeyGJSFWMKUEAGZIH-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.24
Rot. Bonds11

About 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione

1,1,1-tri(propan-2-yloxy)heptane-2,3-dione (PubChem CID 141041790) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione.

Molecular Properties

Compound Name1,1,1-tri(propan-2-yloxy)heptane-2,3-dione
PubChem CID141041790
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name1,1,1-tri(propan-2-yloxy)heptane-2,3-dione
SMILESCCCCC(=O)C(=O)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C16H30O5/c1-8-9-10-14(17)15(18)16(19-11(2)3,20-12(4)5)21-13(6)7/h11-13H,8-10H2,1-7H3
InChIKeyGJSFWMKUEAGZIH-UHFFFAOYSA-N
XLogP3.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
CID 11119635
(4S)-4-butyl-2,2-dimethyl-1,3-dioxan-5-one
CID 12027932
Adipic acid, heptyl 3-oxobut-2-yl ester
CID 91713593
2,3-Dioxopentadecan-4-yl acetate
CID 134843434
5-[3-(Methoxymethoxy)propyl]oxolan-3-one
CID 134859900
1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one
CID 11602827
1-[(4R,5R)-5-decanoyl-2,2-dimethyl-1,3-dioxolan-4-yl]decan-1-one
CID 15384969
2-Methoxy-2-methyl-5-undecyloxolan-3-one
CID 85405640
2-Methyl-2-(6-oxoheptoxy)oxetan-3-one
CID 23516111
1,1-Diethoxyhexane-2,3-dione
CID 139993973
1,1-Di(propan-2-yloxy)heptane-2,3-dione
CID 141080519
4-Methyl-1,3-dioxacycloundecane-2,5-dione
CID 152191870

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione?
The IUPAC name of 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione (CID 141041790) is 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione.
What is the SMILES notation for 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione?
The canonical SMILES for 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione is CCCCC(=O)C(=O)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione?
The InChIKey is GJSFWMKUEAGZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-8-9-10-14(17)15(18)16(19-11(2)3,20-12(4)5)21-13(6)7/h11-13H,8-10H2,1-7H3.
What are the key properties of 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione?
1,1,1-tri(propan-2-yloxy)heptane-2,3-dione has a molecular weight of 302.41 g/mol, XLogP of 3.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tri(propan-2-yloxy)heptane-2,3-dione is sourced from PubChem (CID 141041790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).