11-octoxycarbonylheptadecanoic acid

C26H50O4 — CID 22496673

IUPAC11-octoxycarbonylheptadecanoic acid
SMILESCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCCCC(=O)O
InChIInChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-30-26(29)24(20-16-8-6-4-2)21-17-13-11-10-12-14-18-22-25(27)28/h24H,3-23H2,1-2H3,(H,27,28)
InChIKeyKWIDVLVAIRIKTO-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.07
Rot. Bonds23

About 11-octoxycarbonylheptadecanoic acid

11-octoxycarbonylheptadecanoic acid (PubChem CID 22496673) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 11-octoxycarbonylheptadecanoic acid.

Molecular Properties

Compound Name11-octoxycarbonylheptadecanoic acid
PubChem CID22496673
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name11-octoxycarbonylheptadecanoic acid
SMILESCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCCCC(=O)O
InChIInChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-30-26(29)24(20-16-8-6-4-2)21-17-13-11-10-12-14-18-22-25(27)28/h24H,3-23H2,1-2H3,(H,27,28)
InChIKeyKWIDVLVAIRIKTO-UHFFFAOYSA-N
XLogP8.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid
CID 175526469
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887
butyl 2-butyldocosanoate
CID 175080024

Frequently Asked Questions

What is the IUPAC name of 11-octoxycarbonylheptadecanoic acid?
The IUPAC name of 11-octoxycarbonylheptadecanoic acid (CID 22496673) is 11-octoxycarbonylheptadecanoic acid.
What is the SMILES notation for 11-octoxycarbonylheptadecanoic acid?
The canonical SMILES for 11-octoxycarbonylheptadecanoic acid is CCCCCCCCOC(=O)C(CCCCCC)CCCCCCCCCC(=O)O.
What is the InChIKey of 11-octoxycarbonylheptadecanoic acid?
The InChIKey is KWIDVLVAIRIKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-30-26(29)24(20-16-8-6-4-2)21-17-13-11-10-12-14-18-22-25(27)28/h24H,3-23H2,1-2H3,(H,27,28).
What are the key properties of 11-octoxycarbonylheptadecanoic acid?
11-octoxycarbonylheptadecanoic acid has a molecular weight of 426.68 g/mol, XLogP of 8.07, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-octoxycarbonylheptadecanoic acid is sourced from PubChem (CID 22496673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).