(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid

C21H38O4 — CID 53309256

IUPAC(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid
SMILESO=C(O)CCCCCCCCC/C=C\CCCCOC1CCCCO1
InChIInChI=1S/C21H38O4/c22-20(23)16-12-10-8-6-4-2-1-3-5-7-9-11-14-18-24-21-17-13-15-19-25-21/h5,7,21H,1-4,6,8-19H2,(H,22,23)/b7-5-
InChIKeyWVMCKOXJKBMKTR-ALCCZGGFSA-N
MW354.53 g/mol
LogP5.85
Rot. Bonds16

About (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid

(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid (PubChem CID 53309256) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid.

Molecular Properties

Compound Name(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid
PubChem CID53309256
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid
SMILESO=C(O)CCCCCCCCC/C=C\CCCCOC1CCCCO1
InChIInChI=1S/C21H38O4/c22-20(23)16-12-10-8-6-4-2-1-3-5-7-9-11-14-18-24-21-17-13-15-19-25-21/h5,7,21H,1-4,6,8-19H2,(H,22,23)/b7-5-
InChIKeyWVMCKOXJKBMKTR-ALCCZGGFSA-N
XLogP5.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid?
The IUPAC name of (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid (CID 53309256) is (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid.
What is the SMILES notation for (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid?
The canonical SMILES for (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid is O=C(O)CCCCCCCCC/C=C\CCCCOC1CCCCO1.
What is the InChIKey of (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid?
The InChIKey is WVMCKOXJKBMKTR-ALCCZGGFSA-N. The full InChI is InChI=1S/C21H38O4/c22-20(23)16-12-10-8-6-4-2-1-3-5-7-9-11-14-18-24-21-17-13-15-19-25-21/h5,7,21H,1-4,6,8-19H2,(H,22,23)/b7-5-.
What are the key properties of (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid?
(Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid has a molecular weight of 354.53 g/mol, XLogP of 5.85, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-16-(oxan-2-yloxy)hexadec-11-enoic acid is sourced from PubChem (CID 53309256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).