nonan-2-yl undecanoate

C20H40O2 — CID 87368690

IUPACnonan-2-yl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)CCCCCCC
InChIInChI=1S/C20H40O2/c1-4-6-8-10-11-12-14-16-18-20(21)22-19(3)17-15-13-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyZOBIDCIORUHEKT-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.81
Rot. Bonds16

About nonan-2-yl undecanoate

nonan-2-yl undecanoate (PubChem CID 87368690) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is nonan-2-yl undecanoate.

Molecular Properties

Compound Namenonan-2-yl undecanoate
PubChem CID87368690
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Namenonan-2-yl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)CCCCCCC
InChIInChI=1S/C20H40O2/c1-4-6-8-10-11-12-14-16-18-20(21)22-19(3)17-15-13-9-7-5-2/h19H,4-18H2,1-3H3
InChIKeyZOBIDCIORUHEKT-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.81
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

heptadecan-2-yl tetradecanoate
CID 54293612
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
CID 165051980
CID 165051980
23-docosanoyloxytetracosanoic acid
CID 133050807
tetradecan-2-yl 6-bromohexanoate
CID 534466
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
29-tetradecanoyloxytriacontanoic acid
CID 175500043
pentan-2-yl tetradecanoate
CID 18676710

Frequently Asked Questions

What is the IUPAC name of nonan-2-yl undecanoate?
The IUPAC name of nonan-2-yl undecanoate (CID 87368690) is nonan-2-yl undecanoate.
What is the SMILES notation for nonan-2-yl undecanoate?
The canonical SMILES for nonan-2-yl undecanoate is CCCCCCCCCCC(=O)OC(C)CCCCCCC.
What is the InChIKey of nonan-2-yl undecanoate?
The InChIKey is ZOBIDCIORUHEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-4-6-8-10-11-12-14-16-18-20(21)22-19(3)17-15-13-9-7-5-2/h19H,4-18H2,1-3H3.
What are the key properties of nonan-2-yl undecanoate?
nonan-2-yl undecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.81, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-2-yl undecanoate is sourced from PubChem (CID 87368690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).