icosan-9-yl 8-methylnonanoate

C30H60O2 — CID 141252273

IUPACicosan-9-yl 8-methylnonanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(C)C
InChIInChI=1S/C30H60O2/c1-5-7-9-11-13-14-15-17-22-26-29(25-21-16-12-10-8-6-2)32-30(31)27-23-19-18-20-24-28(3)4/h28-29H,5-27H2,1-4H3
InChIKeyFDMMUFNZVZNXQN-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.57
Rot. Bonds25

About icosan-9-yl 8-methylnonanoate

icosan-9-yl 8-methylnonanoate (PubChem CID 141252273) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is icosan-9-yl 8-methylnonanoate.

Molecular Properties

Compound Nameicosan-9-yl 8-methylnonanoate
PubChem CID141252273
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Nameicosan-9-yl 8-methylnonanoate
SMILESCCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(C)C
InChIInChI=1S/C30H60O2/c1-5-7-9-11-13-14-15-17-22-26-29(25-21-16-12-10-8-6-2)32-30(31)27-23-19-18-20-24-28(3)4/h28-29H,5-27H2,1-4H3
InChIKeyFDMMUFNZVZNXQN-UHFFFAOYSA-N
XLogP10.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.57
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-9-yl 9-methyldecanoate
CID 168796199
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
nonan-5-yl octanoate
CID 175395766
henicosan-11-yl 9-oxooctadecanoate
CID 170650514

Frequently Asked Questions

What is the IUPAC name of icosan-9-yl 8-methylnonanoate?
The IUPAC name of icosan-9-yl 8-methylnonanoate (CID 141252273) is icosan-9-yl 8-methylnonanoate.
What is the SMILES notation for icosan-9-yl 8-methylnonanoate?
The canonical SMILES for icosan-9-yl 8-methylnonanoate is CCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(C)C.
What is the InChIKey of icosan-9-yl 8-methylnonanoate?
The InChIKey is FDMMUFNZVZNXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-5-7-9-11-13-14-15-17-22-26-29(25-21-16-12-10-8-6-2)32-30(31)27-23-19-18-20-24-28(3)4/h28-29H,5-27H2,1-4H3.
What are the key properties of icosan-9-yl 8-methylnonanoate?
icosan-9-yl 8-methylnonanoate has a molecular weight of 452.81 g/mol, XLogP of 10.57, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl 8-methylnonanoate is sourced from PubChem (CID 141252273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).