6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid

C22H42O3 — CID 155215612

IUPAC6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid
SMILESCCCCCC(C(C)=O)C(C)(C)CC(C)(C)C(CCCCC)C(=O)O
InChIInChI=1S/C22H42O3/c1-8-10-12-14-18(17(3)23)21(4,5)16-22(6,7)19(20(24)25)15-13-11-9-2/h18-19H,8-16H2,1-7H3,(H,24,25)
InChIKeyNFXKNHNYUZNHSS-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.50
Rot. Bonds14

About 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid

6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid (PubChem CID 155215612) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid.

Molecular Properties

Compound Name6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid
PubChem CID155215612
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid
SMILESCCCCCC(C(C)=O)C(C)(C)CC(C)(C)C(CCCCC)C(=O)O
InChIInChI=1S/C22H42O3/c1-8-10-12-14-18(17(3)23)21(4,5)16-22(6,7)19(20(24)25)15-13-11-9-2/h18-19H,8-16H2,1-7H3,(H,24,25)
InChIKeyNFXKNHNYUZNHSS-UHFFFAOYSA-N
XLogP6.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2-(1,1-dichloropropyl)octanoic acid
CID 87667649
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
4-hexyl-3,3-bis(hydroxymethyl)hexane-2,5-dione
CID 174547782
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-nonylpentadecanoic acid
CID 139605044
2-dodecyldotriacontanoic acid
CID 90853745
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid?
The IUPAC name of 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid (CID 155215612) is 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid.
What is the SMILES notation for 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid?
The canonical SMILES for 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid is CCCCCC(C(C)=O)C(C)(C)CC(C)(C)C(CCCCC)C(=O)O.
What is the InChIKey of 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid?
The InChIKey is NFXKNHNYUZNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-8-10-12-14-18(17(3)23)21(4,5)16-22(6,7)19(20(24)25)15-13-11-9-2/h18-19H,8-16H2,1-7H3,(H,24,25).
What are the key properties of 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid?
6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid has a molecular weight of 354.58 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3,3,5,5-tetramethyl-2-pentylundecanoic acid is sourced from PubChem (CID 155215612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).