[(2R)-heptan-2-yl] 4-oxononanoate

C16H30O3 — CID 118050913

IUPAC[(2R)-heptan-2-yl] 4-oxononanoate
SMILESCCCCCC(=O)CCC(=O)O[C@H](C)CCCCC
InChIInChI=1S/C16H30O3/c1-4-6-8-10-14(3)19-16(18)13-12-15(17)11-9-7-5-2/h14H,4-13H2,1-3H3/t14-/m1/s1
InChIKeyFADZQRNQWBOTRF-CQSZACIVSA-N
MW270.41 g/mol
LogP4.43
Rot. Bonds12

About [(2R)-heptan-2-yl] 4-oxononanoate

[(2R)-heptan-2-yl] 4-oxononanoate (PubChem CID 118050913) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is [(2R)-heptan-2-yl] 4-oxononanoate.

Molecular Properties

Compound Name[(2R)-heptan-2-yl] 4-oxononanoate
PubChem CID118050913
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name[(2R)-heptan-2-yl] 4-oxononanoate
SMILESCCCCCC(=O)CCC(=O)O[C@H](C)CCCCC
InChIInChI=1S/C16H30O3/c1-4-6-8-10-14(3)19-16(18)13-12-15(17)11-9-7-5-2/h14H,4-13H2,1-3H3/t14-/m1/s1
InChIKeyFADZQRNQWBOTRF-CQSZACIVSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
tetradecan-2-yl 6-bromohexanoate
CID 534466
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
CID 165051980
CID 165051980
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913

Frequently Asked Questions

What is the IUPAC name of [(2R)-heptan-2-yl] 4-oxononanoate?
The IUPAC name of [(2R)-heptan-2-yl] 4-oxononanoate (CID 118050913) is [(2R)-heptan-2-yl] 4-oxononanoate.
What is the SMILES notation for [(2R)-heptan-2-yl] 4-oxononanoate?
The canonical SMILES for [(2R)-heptan-2-yl] 4-oxononanoate is CCCCCC(=O)CCC(=O)O[C@H](C)CCCCC.
What is the InChIKey of [(2R)-heptan-2-yl] 4-oxononanoate?
The InChIKey is FADZQRNQWBOTRF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H30O3/c1-4-6-8-10-14(3)19-16(18)13-12-15(17)11-9-7-5-2/h14H,4-13H2,1-3H3/t14-/m1/s1.
What are the key properties of [(2R)-heptan-2-yl] 4-oxononanoate?
[(2R)-heptan-2-yl] 4-oxononanoate has a molecular weight of 270.41 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-heptan-2-yl] 4-oxononanoate is sourced from PubChem (CID 118050913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).