(6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid

C23H38O4 — CID 152781420

IUPAC(6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C(CCC(C)C(=O)O)C1OCCCO1
InChIInChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(17-16-20(2)22(24)25)23-26-18-14-19-27-23/h7-8,10-11,13,15,20-21,23H,3-6,9,12,14,16-19H2,1-2H3,(H,24,25)/b8-7-,11-10-,15-13-
InChIKeyLWFCLLZFDHTXNJ-YIVMEYCTSA-N
MW378.55 g/mol
LogP5.90
Rot. Bonds14

About (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid

(6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid (PubChem CID 152781420) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid.

Molecular Properties

Compound Name(6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid
PubChem CID152781420
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C(CCC(C)C(=O)O)C1OCCCO1
InChIInChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(17-16-20(2)22(24)25)23-26-18-14-19-27-23/h7-8,10-11,13,15,20-21,23H,3-6,9,12,14,16-19H2,1-2H3,(H,24,25)/b8-7-,11-10-,15-13-
InChIKeyLWFCLLZFDHTXNJ-YIVMEYCTSA-N
XLogP5.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.90
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 (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid?
The IUPAC name of (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid (CID 152781420) is (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid.
What is the SMILES notation for (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid?
The canonical SMILES for (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid is CCCCC/C=C\C/C=C\C/C=C\C(CCC(C)C(=O)O)C1OCCCO1.
What is the InChIKey of (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid?
The InChIKey is LWFCLLZFDHTXNJ-YIVMEYCTSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-15-21(17-16-20(2)22(24)25)23-26-18-14-19-27-23/h7-8,10-11,13,15,20-21,23H,3-6,9,12,14,16-19H2,1-2H3,(H,24,25)/b8-7-,11-10-,15-13-.
What are the key properties of (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid?
(6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid has a molecular weight of 378.55 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid is sourced from PubChem (CID 152781420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).