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

C13H24O4 — CID 141080519

IUPAC1,1-di(propan-2-yloxy)heptane-2,3-dione
SMILESCCCCC(=O)C(=O)C(OC(C)C)OC(C)C
InChIInChI=1S/C13H24O4/c1-6-7-8-11(14)12(15)13(16-9(2)3)17-10(4)5/h9-10,13H,6-8H2,1-5H3
InChIKeySTPIJEJNDOXZAE-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.49
Rot. Bonds9

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

1,1-di(propan-2-yloxy)heptane-2,3-dione (PubChem CID 141080519) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1,1-di(propan-2-yloxy)heptane-2,3-dione.

Molecular Properties

Compound Name1,1-di(propan-2-yloxy)heptane-2,3-dione
PubChem CID141080519
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1,1-di(propan-2-yloxy)heptane-2,3-dione
SMILESCCCCC(=O)C(=O)C(OC(C)C)OC(C)C
InChIInChI=1S/C13H24O4/c1-6-7-8-11(14)12(15)13(16-9(2)3)17-10(4)5/h9-10,13H,6-8H2,1-5H3
InChIKeySTPIJEJNDOXZAE-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,1-Dimethoxyheptan-2-one
CID 242023
1,1-Diethoxyhexan-2-one
CID 14002870
(2S)-2-(1-ethoxyethoxy)heptan-3-one
CID 14241773
3-(Methoxymethoxy)nonan-2-one
CID 10442846
3-Methoxy-7-(oxan-2-yloxy)heptan-2-one
CID 15415821
Oxopropanediol dicaproate
CID 129727820
5-[3-(Methoxymethoxy)propyl]oxolan-3-one
CID 134859900
(3R)-3-(methoxymethoxy)decan-2-one
CID 134881173
7-(Oxan-2-yloxy)-3-propan-2-yloxyheptan-2-one
CID 134905362
3-Heptanone, 1,1-diethoxy-
CID 551471
1,1-Diethoxyoctan-2-one
CID 10680251
2-(1-Ethoxyethoxy)heptan-3-one
CID 14241772

Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yloxy)heptane-2,3-dione?
The IUPAC name of 1,1-di(propan-2-yloxy)heptane-2,3-dione (CID 141080519) is 1,1-di(propan-2-yloxy)heptane-2,3-dione.
What is the SMILES notation for 1,1-di(propan-2-yloxy)heptane-2,3-dione?
The canonical SMILES for 1,1-di(propan-2-yloxy)heptane-2,3-dione is CCCCC(=O)C(=O)C(OC(C)C)OC(C)C.
What is the InChIKey of 1,1-di(propan-2-yloxy)heptane-2,3-dione?
The InChIKey is STPIJEJNDOXZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-7-8-11(14)12(15)13(16-9(2)3)17-10(4)5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of 1,1-di(propan-2-yloxy)heptane-2,3-dione?
1,1-di(propan-2-yloxy)heptane-2,3-dione has a molecular weight of 244.33 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yloxy)heptane-2,3-dione is sourced from PubChem (CID 141080519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).