12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid

C28H54O4 — CID 87137204

IUPAC12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid
SMILESCC(CCOC(=O)C(CCCCCCCC(=O)O)CCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C28H54O4/c1-22(20-27(3,4)5)16-17-24(14-12-10-9-11-13-15-25(29)30)26(31)32-19-18-23(2)21-28(6,7)8/h22-24H,9-21H2,1-8H3,(H,29,30)
InChIKeyCSFLBJIEBAVEIX-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.28
Rot. Bonds17

About 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid

12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid (PubChem CID 87137204) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid.

Molecular Properties

Compound Name12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid
PubChem CID87137204
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid
SMILESCC(CCOC(=O)C(CCCCCCCC(=O)O)CCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C28H54O4/c1-22(20-27(3,4)5)16-17-24(14-12-10-9-11-13-15-25(29)30)26(31)32-19-18-23(2)21-28(6,7)8/h22-24H,9-21H2,1-8H3,(H,29,30)
InChIKeyCSFLBJIEBAVEIX-UHFFFAOYSA-N
XLogP8.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.28
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

9-methyldecanoic acid;3,5,5-trimethylhexyl acetate
CID 175834338
11-octoxycarbonylheptadecanoic acid
CID 22496673
acetic acid;5,7,7-trimethyloctanoic acid
CID 162192888
3,5,5-trimethylhexyl 5-sulfanylpentanoate
CID 154227548
19-methylheptatriacontanedioic acid
CID 141009772
9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
CID 18354793
19,20-dihydroxy-11-(2-hydroxyethoxycarbonyl)icosanoic acid
CID 87356581
bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid
CID 175526469
3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470332
8-ethoxycarbonyl-6-methyldecanoic acid
CID 87359944
3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121470294
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923

Frequently Asked Questions

What is the IUPAC name of 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid?
The IUPAC name of 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid (CID 87137204) is 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid.
What is the SMILES notation for 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid?
The canonical SMILES for 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid is CC(CCOC(=O)C(CCCCCCCC(=O)O)CCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid?
The InChIKey is CSFLBJIEBAVEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-22(20-27(3,4)5)16-17-24(14-12-10-9-11-13-15-25(29)30)26(31)32-19-18-23(2)21-28(6,7)8/h22-24H,9-21H2,1-8H3,(H,29,30).
What are the key properties of 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid?
12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid has a molecular weight of 454.74 g/mol, XLogP of 8.28, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14,14-trimethyl-9-(3,5,5-trimethylhexoxycarbonyl)pentadecanoic acid is sourced from PubChem (CID 87137204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).