[(2S,8R)-8-methyldecan-2-yl] propanoate

C14H28O2 — CID 12799347

IUPAC[(2S,8R)-8-methyldecan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)CCCCC[C@H](C)CC
InChIInChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyDHRLLFVOVDPRNS-OLZOCXBDSA-N
MW228.38 g/mol
LogP4.32
Rot. Bonds9

About [(2S,8R)-8-methyldecan-2-yl] propanoate

[(2S,8R)-8-methyldecan-2-yl] propanoate (PubChem CID 12799347) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is [(2S,8R)-8-methyldecan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,8R)-8-methyldecan-2-yl] propanoate
PubChem CID12799347
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name[(2S,8R)-8-methyldecan-2-yl] propanoate
SMILESCCC(=O)O[C@@H](C)CCCCC[C@H](C)CC
InChIInChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3/t12-,13+/m1/s1
InChIKeyDHRLLFVOVDPRNS-OLZOCXBDSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,8R)-8-methyldecan-2-yl] propanoate?
The IUPAC name of [(2S,8R)-8-methyldecan-2-yl] propanoate (CID 12799347) is [(2S,8R)-8-methyldecan-2-yl] propanoate.
What is the SMILES notation for [(2S,8R)-8-methyldecan-2-yl] propanoate?
The canonical SMILES for [(2S,8R)-8-methyldecan-2-yl] propanoate is CCC(=O)O[C@@H](C)CCCCC[C@H](C)CC.
What is the InChIKey of [(2S,8R)-8-methyldecan-2-yl] propanoate?
The InChIKey is DHRLLFVOVDPRNS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-12(3)10-8-7-9-11-13(4)16-14(15)6-2/h12-13H,5-11H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of [(2S,8R)-8-methyldecan-2-yl] propanoate?
[(2S,8R)-8-methyldecan-2-yl] propanoate has a molecular weight of 228.38 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8R)-8-methyldecan-2-yl] propanoate is sourced from PubChem (CID 12799347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).