octadecane-1,1,9,10,12-pentacarboxylic acid

C23H38O10 — CID 88656540

IUPACoctadecane-1,1,9,10,12-pentacarboxylic acid
SMILESCCCCCCC(CC(C(=O)O)C(CCCCCCCC(C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H38O10/c1-2-3-4-8-11-15(19(24)25)14-18(23(32)33)16(20(26)27)12-9-6-5-7-10-13-17(21(28)29)22(30)31/h15-18H,2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyNDFWTXWXRHZUEO-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.97
Rot. Bonds21

About octadecane-1,1,9,10,12-pentacarboxylic acid

octadecane-1,1,9,10,12-pentacarboxylic acid (PubChem CID 88656540) has the molecular formula C23H38O10 and a molecular weight of 474.55 g/mol. Its IUPAC name is octadecane-1,1,9,10,12-pentacarboxylic acid.

Molecular Properties

Compound Nameoctadecane-1,1,9,10,12-pentacarboxylic acid
PubChem CID88656540
Molecular FormulaC23H38O10
Molecular Weight474.55 g/mol
Exact Mass474.25
IUPAC Nameoctadecane-1,1,9,10,12-pentacarboxylic acid
SMILESCCCCCCC(CC(C(=O)O)C(CCCCCCCC(C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C23H38O10/c1-2-3-4-8-11-15(19(24)25)14-18(23(32)33)16(20(26)27)12-9-6-5-7-10-13-17(21(28)29)22(30)31/h15-18H,2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyNDFWTXWXRHZUEO-UHFFFAOYSA-N
XLogP3.97
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044

Frequently Asked Questions

What is the IUPAC name of octadecane-1,1,9,10,12-pentacarboxylic acid?
The IUPAC name of octadecane-1,1,9,10,12-pentacarboxylic acid (CID 88656540) is octadecane-1,1,9,10,12-pentacarboxylic acid.
What is the SMILES notation for octadecane-1,1,9,10,12-pentacarboxylic acid?
The canonical SMILES for octadecane-1,1,9,10,12-pentacarboxylic acid is CCCCCCC(CC(C(=O)O)C(CCCCCCCC(C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of octadecane-1,1,9,10,12-pentacarboxylic acid?
The InChIKey is NDFWTXWXRHZUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O10/c1-2-3-4-8-11-15(19(24)25)14-18(23(32)33)16(20(26)27)12-9-6-5-7-10-13-17(21(28)29)22(30)31/h15-18H,2-14H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of octadecane-1,1,9,10,12-pentacarboxylic acid?
octadecane-1,1,9,10,12-pentacarboxylic acid has a molecular weight of 474.55 g/mol, XLogP of 3.97, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-1,1,9,10,12-pentacarboxylic acid is sourced from PubChem (CID 88656540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).