hexan-3-yl 4-oxopentanoate

C11H20O3 — CID 175450445

IUPAChexan-3-yl 4-oxopentanoate
SMILESCCCC(CC)OC(=O)CCC(C)=O
InChIInChI=1S/C11H20O3/c1-4-6-10(5-2)14-11(13)8-7-9(3)12/h10H,4-8H2,1-3H3
InChIKeyBUONDNPHJNLTBC-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.48
Rot. Bonds7

About hexan-3-yl 4-oxopentanoate

hexan-3-yl 4-oxopentanoate (PubChem CID 175450445) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is hexan-3-yl 4-oxopentanoate.

Molecular Properties

Compound Namehexan-3-yl 4-oxopentanoate
PubChem CID175450445
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namehexan-3-yl 4-oxopentanoate
SMILESCCCC(CC)OC(=O)CCC(C)=O
InChIInChI=1S/C11H20O3/c1-4-6-10(5-2)14-11(13)8-7-9(3)12/h10H,4-8H2,1-3H3
InChIKeyBUONDNPHJNLTBC-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
hexan-3-yl 3-iodopropanoate
CID 121429212
dioctan-3-yl butanedioate
CID 22101652
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208
hexan-3-yl 6-bromohexanoate
CID 175414714
hexan-3-yl 5-chloro-5-oxopentanoate
CID 91714512
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
diheptan-3-yl nonanedioate
CID 91752130
6-hydroxyhexan-3-yl butanoate
CID 118892653
octan-3-yl tetracosanoate
CID 87222171

Frequently Asked Questions

What is the IUPAC name of hexan-3-yl 4-oxopentanoate?
The IUPAC name of hexan-3-yl 4-oxopentanoate (CID 175450445) is hexan-3-yl 4-oxopentanoate.
What is the SMILES notation for hexan-3-yl 4-oxopentanoate?
The canonical SMILES for hexan-3-yl 4-oxopentanoate is CCCC(CC)OC(=O)CCC(C)=O.
What is the InChIKey of hexan-3-yl 4-oxopentanoate?
The InChIKey is BUONDNPHJNLTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-6-10(5-2)14-11(13)8-7-9(3)12/h10H,4-8H2,1-3H3.
What are the key properties of hexan-3-yl 4-oxopentanoate?
hexan-3-yl 4-oxopentanoate has a molecular weight of 200.28 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-yl 4-oxopentanoate is sourced from PubChem (CID 175450445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).