2,7,7-trimethyl-5-propoxyoctan-4-one

C14H28O2 — CID 59143480

IUPAC2,7,7-trimethyl-5-propoxyoctan-4-one
SMILESCCCOC(CC(C)(C)C)C(=O)CC(C)C
InChIInChI=1S/C14H28O2/c1-7-8-16-13(10-14(4,5)6)12(15)9-11(2)3/h11,13H,7-10H2,1-6H3
InChIKeySWHOTJWBXCAWFU-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.83
Rot. Bonds7

About 2,7,7-trimethyl-5-propoxyoctan-4-one

2,7,7-trimethyl-5-propoxyoctan-4-one (PubChem CID 59143480) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-propoxyoctan-4-one.

Molecular Properties

Compound Name2,7,7-trimethyl-5-propoxyoctan-4-one
PubChem CID59143480
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2,7,7-trimethyl-5-propoxyoctan-4-one
SMILESCCCOC(CC(C)(C)C)C(=O)CC(C)C
InChIInChI=1S/C14H28O2/c1-7-8-16-13(10-14(4,5)6)12(15)9-11(2)3/h11,13H,7-10H2,1-6H3
InChIKeySWHOTJWBXCAWFU-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-propoxyoctan-4-one?
The IUPAC name of 2,7,7-trimethyl-5-propoxyoctan-4-one (CID 59143480) is 2,7,7-trimethyl-5-propoxyoctan-4-one.
What is the SMILES notation for 2,7,7-trimethyl-5-propoxyoctan-4-one?
The canonical SMILES for 2,7,7-trimethyl-5-propoxyoctan-4-one is CCCOC(CC(C)(C)C)C(=O)CC(C)C.
What is the InChIKey of 2,7,7-trimethyl-5-propoxyoctan-4-one?
The InChIKey is SWHOTJWBXCAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-7-8-16-13(10-14(4,5)6)12(15)9-11(2)3/h11,13H,7-10H2,1-6H3.
What are the key properties of 2,7,7-trimethyl-5-propoxyoctan-4-one?
2,7,7-trimethyl-5-propoxyoctan-4-one has a molecular weight of 228.38 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-5-propoxyoctan-4-one is sourced from PubChem (CID 59143480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).