16,17-di(propan-2-yloxy)octadec-13-enoic acid

C24H46O4 — CID 150800974

IUPAC16,17-di(propan-2-yloxy)octadec-13-enoic acid
SMILESCC(C)OC(C)C(CC=CCCCCCCCCCCCC(=O)O)OC(C)C
InChIInChI=1S/C24H46O4/c1-20(2)27-22(5)23(28-21(3)4)18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(25)26/h14,16,20-23H,6-13,15,17-19H2,1-5H3,(H,25,26)
InChIKeyKFVWLDQHKBJNBT-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.92
Rot. Bonds19

About 16,17-di(propan-2-yloxy)octadec-13-enoic acid

16,17-di(propan-2-yloxy)octadec-13-enoic acid (PubChem CID 150800974) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 16,17-di(propan-2-yloxy)octadec-13-enoic acid.

Molecular Properties

Compound Name16,17-di(propan-2-yloxy)octadec-13-enoic acid
PubChem CID150800974
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name16,17-di(propan-2-yloxy)octadec-13-enoic acid
SMILESCC(C)OC(C)C(CC=CCCCCCCCCCCCC(=O)O)OC(C)C
InChIInChI=1S/C24H46O4/c1-20(2)27-22(5)23(28-21(3)4)18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(25)26/h14,16,20-23H,6-13,15,17-19H2,1-5H3,(H,25,26)
InChIKeyKFVWLDQHKBJNBT-UHFFFAOYSA-N
XLogP6.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.92
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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Related Compounds

(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
CID 168749468
(E)-pentadec-4-enedioic acid
CID 156873655
(E)-octadec-4-enedioic acid
CID 166071490
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
11-methyldodec-9-enoic acid
CID 76621229
10-acetyloxy-9-methylundec-6-enoic acid
CID 90786945
(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid
CID 90161273
(Z)-dodec-5-enedioic acid
CID 86751837
11-hydroxydodec-6-enoic acid
CID 123616769

Frequently Asked Questions

What is the IUPAC name of 16,17-di(propan-2-yloxy)octadec-13-enoic acid?
The IUPAC name of 16,17-di(propan-2-yloxy)octadec-13-enoic acid (CID 150800974) is 16,17-di(propan-2-yloxy)octadec-13-enoic acid.
What is the SMILES notation for 16,17-di(propan-2-yloxy)octadec-13-enoic acid?
The canonical SMILES for 16,17-di(propan-2-yloxy)octadec-13-enoic acid is CC(C)OC(C)C(CC=CCCCCCCCCCCCC(=O)O)OC(C)C.
What is the InChIKey of 16,17-di(propan-2-yloxy)octadec-13-enoic acid?
The InChIKey is KFVWLDQHKBJNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-20(2)27-22(5)23(28-21(3)4)18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(25)26/h14,16,20-23H,6-13,15,17-19H2,1-5H3,(H,25,26).
What are the key properties of 16,17-di(propan-2-yloxy)octadec-13-enoic acid?
16,17-di(propan-2-yloxy)octadec-13-enoic acid has a molecular weight of 398.63 g/mol, XLogP of 6.92, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-di(propan-2-yloxy)octadec-13-enoic acid is sourced from PubChem (CID 150800974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).