hexadecyl 2-hexylicosanoate

C42H84O2 — CID 87088758

IUPAChexadecyl 2-hexylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H84O2/c1-4-7-10-13-15-17-19-21-23-24-25-27-29-31-33-36-39-41(38-35-12-9-6-3)42(43)44-40-37-34-32-30-28-26-22-20-18-16-14-11-8-5-2/h41H,4-40H2,1-3H3
InChIKeyRZMAMUFFHIMWKG-UHFFFAOYSA-N
MW621.13 g/mol
LogP15.25
Rot. Bonds38

About hexadecyl 2-hexylicosanoate

hexadecyl 2-hexylicosanoate (PubChem CID 87088758) has the molecular formula C42H84O2 and a molecular weight of 621.13 g/mol. Its IUPAC name is hexadecyl 2-hexylicosanoate.

Molecular Properties

Compound Namehexadecyl 2-hexylicosanoate
PubChem CID87088758
Molecular FormulaC42H84O2
Molecular Weight621.13 g/mol
Exact Mass620.65
IUPAC Namehexadecyl 2-hexylicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H84O2/c1-4-7-10-13-15-17-19-21-23-24-25-27-29-31-33-36-39-41(38-35-12-9-6-3)42(43)44-40-37-34-32-30-28-26-22-20-18-16-14-11-8-5-2/h41H,4-40H2,1-3H3
InChIKeyRZMAMUFFHIMWKG-UHFFFAOYSA-N
XLogP15.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.13
LogP ≤ 515.25
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

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887
butyl 2-butyldocosanoate
CID 175080024
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
6-aminohexyl 2-hexyloctanoate
CID 176644793

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-hexylicosanoate?
The IUPAC name of hexadecyl 2-hexylicosanoate (CID 87088758) is hexadecyl 2-hexylicosanoate.
What is the SMILES notation for hexadecyl 2-hexylicosanoate?
The canonical SMILES for hexadecyl 2-hexylicosanoate is CCCCCCCCCCCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 2-hexylicosanoate?
The InChIKey is RZMAMUFFHIMWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84O2/c1-4-7-10-13-15-17-19-21-23-24-25-27-29-31-33-36-39-41(38-35-12-9-6-3)42(43)44-40-37-34-32-30-28-26-22-20-18-16-14-11-8-5-2/h41H,4-40H2,1-3H3.
What are the key properties of hexadecyl 2-hexylicosanoate?
hexadecyl 2-hexylicosanoate has a molecular weight of 621.13 g/mol, XLogP of 15.25, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-hexylicosanoate is sourced from PubChem (CID 87088758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).