heptadecan-9-yl 9-methyldecanoate

C28H56O2 — CID 168796199

IUPACheptadecan-9-yl 9-methyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(C)C
InChIInChI=1S/C28H56O2/c1-5-7-9-11-15-19-23-27(24-20-16-12-10-8-6-2)30-28(29)25-21-17-13-14-18-22-26(3)4/h26-27H,5-25H2,1-4H3
InChIKeySUPSDLDWSMECPY-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.79
Rot. Bonds23

About heptadecan-9-yl 9-methyldecanoate

heptadecan-9-yl 9-methyldecanoate (PubChem CID 168796199) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is heptadecan-9-yl 9-methyldecanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 9-methyldecanoate
PubChem CID168796199
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Nameheptadecan-9-yl 9-methyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(C)C
InChIInChI=1S/C28H56O2/c1-5-7-9-11-15-19-23-27(24-20-16-12-10-8-6-2)30-28(29)25-21-17-13-14-18-22-26(3)4/h26-27H,5-25H2,1-4H3
InChIKeySUPSDLDWSMECPY-UHFFFAOYSA-N
XLogP9.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.79
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

icosan-9-yl 8-methylnonanoate
CID 141252273
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
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 heptadecan-9-yl 9-methyldecanoate?
The IUPAC name of heptadecan-9-yl 9-methyldecanoate (CID 168796199) is heptadecan-9-yl 9-methyldecanoate.
What is the SMILES notation for heptadecan-9-yl 9-methyldecanoate?
The canonical SMILES for heptadecan-9-yl 9-methyldecanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCC(C)C.
What is the InChIKey of heptadecan-9-yl 9-methyldecanoate?
The InChIKey is SUPSDLDWSMECPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-5-7-9-11-15-19-23-27(24-20-16-12-10-8-6-2)30-28(29)25-21-17-13-14-18-22-26(3)4/h26-27H,5-25H2,1-4H3.
What are the key properties of heptadecan-9-yl 9-methyldecanoate?
heptadecan-9-yl 9-methyldecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.79, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 9-methyldecanoate is sourced from PubChem (CID 168796199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).