2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid

C23H42O6 — CID 90947616

IUPAC2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOC1=C(C(=O)O)CC(O)C(O)C1O
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-22-18(23(27)28)17-19(24)20(25)21(22)26/h19-21,24-26H,2-17H2,1H3,(H,27,28)
InChIKeyBHDRPDRSOVPYBT-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.31
Rot. Bonds17

About 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid

2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid (PubChem CID 90947616) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid
PubChem CID90947616
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCOC1=C(C(=O)O)CC(O)C(O)C1O
InChIInChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-22-18(23(27)28)17-19(24)20(25)21(22)26/h19-21,24-26H,2-17H2,1H3,(H,27,28)
InChIKeyBHDRPDRSOVPYBT-UHFFFAOYSA-N
XLogP4.31
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The IUPAC name of 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid (CID 90947616) is 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The canonical SMILES for 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid is CCCCCCCCCCCCCCCCOC1=C(C(=O)O)CC(O)C(O)C1O.
What is the InChIKey of 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
The InChIKey is BHDRPDRSOVPYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-22-18(23(27)28)17-19(24)20(25)21(22)26/h19-21,24-26H,2-17H2,1H3,(H,27,28).
What are the key properties of 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid?
2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid has a molecular weight of 414.58 g/mol, XLogP of 4.31, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxy-3,4,5-trihydroxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 90947616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).