henicosan-2-yl hexadecanoate

C37H74O2 — CID 87097147

IUPAChenicosan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H74O2/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-36(3)39-37(38)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3
InChIKeyNUZILFXCSKDMRO-UHFFFAOYSA-N
MW551.00 g/mol
LogP13.44
Rot. Bonds33

About henicosan-2-yl hexadecanoate

henicosan-2-yl hexadecanoate (PubChem CID 87097147) has the molecular formula C37H74O2 and a molecular weight of 551.00 g/mol. Its IUPAC name is henicosan-2-yl hexadecanoate.

Molecular Properties

Compound Namehenicosan-2-yl hexadecanoate
PubChem CID87097147
Molecular FormulaC37H74O2
Molecular Weight551.00 g/mol
Exact Mass550.57
IUPAC Namehenicosan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H74O2/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-36(3)39-37(38)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3
InChIKeyNUZILFXCSKDMRO-UHFFFAOYSA-N
XLogP13.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.00
LogP ≤ 513.44
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
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
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 henicosan-2-yl hexadecanoate?
The IUPAC name of henicosan-2-yl hexadecanoate (CID 87097147) is henicosan-2-yl hexadecanoate.
What is the SMILES notation for henicosan-2-yl hexadecanoate?
The canonical SMILES for henicosan-2-yl hexadecanoate is CCCCCCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of henicosan-2-yl hexadecanoate?
The InChIKey is NUZILFXCSKDMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O2/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-36(3)39-37(38)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3.
What are the key properties of henicosan-2-yl hexadecanoate?
henicosan-2-yl hexadecanoate has a molecular weight of 551.00 g/mol, XLogP of 13.44, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-2-yl hexadecanoate is sourced from PubChem (CID 87097147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).