propan-2-yl decanoate

C13H26O2 — CID 16833

IUPACpropan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3
InChIKeyPKPPDYGHKDIKBH-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.08
Rot. Bonds9

About propan-2-yl decanoate

propan-2-yl decanoate (PubChem CID 16833) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is propan-2-yl decanoate.

Molecular Properties

Compound Namepropan-2-yl decanoate
PubChem CID16833
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namepropan-2-yl decanoate
SMILESCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3
InChIKeyPKPPDYGHKDIKBH-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.08
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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Related Compounds

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CID 10850
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CID 7710
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CID 7986
Isopropyl Palmitate
CID 8907
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Ethyl Dodecanoate
CID 7800
Gamma-undecalactone
CID 7714
Methyl Octanoate
CID 8091

Frequently Asked Questions

What is the IUPAC name of propan-2-yl decanoate?
The IUPAC name of propan-2-yl decanoate (CID 16833) is propan-2-yl decanoate.
What is the SMILES notation for propan-2-yl decanoate?
The canonical SMILES for propan-2-yl decanoate is CCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl decanoate?
The InChIKey is PKPPDYGHKDIKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of propan-2-yl decanoate?
propan-2-yl decanoate has a molecular weight of 214.35 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl decanoate is sourced from PubChem (CID 16833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).