14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid

C20H40O4 — CID 89041280

IUPAC14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid
SMILESCC(O)OC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O
InChIInChI=1S/C20H40O4/c1-17(21)24-20(4,5)15-13-11-9-7-6-8-10-12-14-19(2,3)16-18(22)23/h17,21H,6-16H2,1-5H3,(H,22,23)
InChIKeyHJPUXNQMGIPQBL-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.52
Rot. Bonds15

About 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid

14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid (PubChem CID 89041280) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid.

Molecular Properties

Compound Name14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid
PubChem CID89041280
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid
SMILESCC(O)OC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O
InChIInChI=1S/C20H40O4/c1-17(21)24-20(4,5)15-13-11-9-7-6-8-10-12-14-19(2,3)16-18(22)23/h17,21H,6-16H2,1-5H3,(H,22,23)
InChIKeyHJPUXNQMGIPQBL-UHFFFAOYSA-N
XLogP5.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylnonanoic acid
CID 5282685
3,3-dimethyloctanoic acid
CID 20501381
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
8,9-bis(methoxycarbonyl)-3,3-dimethylhexadecanedioic acid
CID 139829169
6,10-dihydroxy-3,3,13,13-tetramethylpentadecanedioic acid
CID 59659514
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
CID 22606779
6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one
CID 90791737
3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
7,7,14-trimethylpentadecanoic acid
CID 91490028
3,3,14,14-tetramethyl-15-(4-methyl-1,3-dioxetan-2-yl)pentadecanoic acid
CID 70861738
5-amino-3,3-dimethylhexanoic acid
CID 23009807

Frequently Asked Questions

What is the IUPAC name of 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid?
The IUPAC name of 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid (CID 89041280) is 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid.
What is the SMILES notation for 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid?
The canonical SMILES for 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid is CC(O)OC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O.
What is the InChIKey of 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid?
The InChIKey is HJPUXNQMGIPQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-17(21)24-20(4,5)15-13-11-9-7-6-8-10-12-14-19(2,3)16-18(22)23/h17,21H,6-16H2,1-5H3,(H,22,23).
What are the key properties of 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid?
14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid has a molecular weight of 344.54 g/mol, XLogP of 5.52, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(1-hydroxyethoxy)-3,3,14-trimethylpentadecanoic acid is sourced from PubChem (CID 89041280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).