(7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid

C23H40O4 — CID 171904922

IUPAC(7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid
SMILESO=C(O)CCCCC/C=C\CC/C=C\CCCCCCOC1CCCCO1
InChIInChI=1S/C23H40O4/c24-22(25)18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-26-23-19-15-17-21-27-23/h3-6,23H,1-2,7-21H2,(H,24,25)/b5-3-,6-4-
InChIKeyKSJXWHXAPUPZNT-GLIMQPGKSA-N
MW380.57 g/mol
LogP6.41
Rot. Bonds17

About (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid

(7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid (PubChem CID 171904922) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid.

Molecular Properties

Compound Name(7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid
PubChem CID171904922
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid
SMILESO=C(O)CCCCC/C=C\CC/C=C\CCCCCCOC1CCCCO1
InChIInChI=1S/C23H40O4/c24-22(25)18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-26-23-19-15-17-21-27-23/h3-6,23H,1-2,7-21H2,(H,24,25)/b5-3-,6-4-
InChIKeyKSJXWHXAPUPZNT-GLIMQPGKSA-N
XLogP6.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.41
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

Propanediol 1-oleate
CID 87153746
Methoxyethanol ricinoleate
CID 87479246
Hexanediol oleate
CID 88844535
3-(3,3-Dihydroxypropoxy)-1-hydroxypropyl (9Z)-octadec-9-enoate
CID 6452135
[3-(3,3-Dihydroxypropoxy)-1-hydroxypropyl] octadec-9-enoate
CID 78410916
ethyl (E)-10-(oxan-2-yloxy)dec-7-enoate
CID 102355071
ethyl (E)-10-(oxan-2-yloxy)undec-7-enoate
CID 134905044
ethyl (E)-8-methyl-11-(oxan-2-yloxy)undec-7-enoate
CID 134979779
(6z,10z)-16-(Tetrahydro-2h-pyran-2-yloxy)hexadeca-6,10-dienoic acid
CID 171904897
Tetrahydropyran-2-yl Z,Z-8,10-dodecadienoate
CID 5367913
Tetrahydropyran Z-10-dodecenoate
CID 5367971
methyl (Z)-18-(oxan-2-yloxy)octadec-9-enoate
CID 11502142

Frequently Asked Questions

What is the IUPAC name of (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid?
The IUPAC name of (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid (CID 171904922) is (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid.
What is the SMILES notation for (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid?
The canonical SMILES for (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid is O=C(O)CCCCC/C=C\CC/C=C\CCCCCCOC1CCCCO1.
What is the InChIKey of (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid?
The InChIKey is KSJXWHXAPUPZNT-GLIMQPGKSA-N. The full InChI is InChI=1S/C23H40O4/c24-22(25)18-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-26-23-19-15-17-21-27-23/h3-6,23H,1-2,7-21H2,(H,24,25)/b5-3-,6-4-.
What are the key properties of (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid?
(7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid has a molecular weight of 380.57 g/mol, XLogP of 6.41, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,11Z)-18-(oxan-2-yloxy)octadeca-7,11-dienoic acid is sourced from PubChem (CID 171904922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).