2-icosan-9-ylhexadecanoic acid

C36H72O2 — CID 87113563

IUPAC2-icosan-9-ylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C36H72O2/c1-4-7-10-13-16-18-19-20-22-24-27-30-33-35(36(37)38)34(31-28-25-15-12-9-6-3)32-29-26-23-21-17-14-11-8-5-2/h34-35H,4-33H2,1-3H3,(H,37,38)
InChIKeyYECKWZDLONKPSQ-UHFFFAOYSA-N
MW536.97 g/mol
LogP13.07
Rot. Bonds32

About 2-icosan-9-ylhexadecanoic acid

2-icosan-9-ylhexadecanoic acid (PubChem CID 87113563) has the molecular formula C36H72O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 2-icosan-9-ylhexadecanoic acid.

Molecular Properties

Compound Name2-icosan-9-ylhexadecanoic acid
PubChem CID87113563
Molecular FormulaC36H72O2
Molecular Weight536.97 g/mol
Exact Mass536.55
IUPAC Name2-icosan-9-ylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C36H72O2/c1-4-7-10-13-16-18-19-20-22-24-27-30-33-35(36(37)38)34(31-28-25-15-12-9-6-3)32-29-26-23-21-17-14-11-8-5-2/h34-35H,4-33H2,1-3H3,(H,37,38)
InChIKeyYECKWZDLONKPSQ-UHFFFAOYSA-N
XLogP13.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-7-ylhexadecanoic acid
CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
CID 172740616
2-(6-bromohexyl)-3-octylundecanoic acid
CID 172859038
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3-ethyl-2-octadecylpentanedioic acid
CID 139935134
2-nonan-5-ylhexanedioic acid
CID 19830332
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
3-hydroxy-2-octyldodecanoic acid
CID 86181750

Frequently Asked Questions

What is the IUPAC name of 2-icosan-9-ylhexadecanoic acid?
The IUPAC name of 2-icosan-9-ylhexadecanoic acid (CID 87113563) is 2-icosan-9-ylhexadecanoic acid.
What is the SMILES notation for 2-icosan-9-ylhexadecanoic acid?
The canonical SMILES for 2-icosan-9-ylhexadecanoic acid is CCCCCCCCCCCCCCC(C(=O)O)C(CCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 2-icosan-9-ylhexadecanoic acid?
The InChIKey is YECKWZDLONKPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O2/c1-4-7-10-13-16-18-19-20-22-24-27-30-33-35(36(37)38)34(31-28-25-15-12-9-6-3)32-29-26-23-21-17-14-11-8-5-2/h34-35H,4-33H2,1-3H3,(H,37,38).
What are the key properties of 2-icosan-9-ylhexadecanoic acid?
2-icosan-9-ylhexadecanoic acid has a molecular weight of 536.97 g/mol, XLogP of 13.07, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosan-9-ylhexadecanoic acid is sourced from PubChem (CID 87113563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).