(6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid

C23H38O4 — CID 66738708

IUPAC(6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C(CCCC(=O)O)CC1OCCCO1
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(16-13-17-22(24)25)20-23-26-18-14-19-27-23/h6-7,9-10,12,15,21,23H,2-5,8,11,13-14,16-20H2,1H3,(H,24,25)/b7-6-,10-9-,15-12-
InChIKeyWINLJPBCYYUMPP-WONBGBOQSA-N
MW378.55 g/mol
LogP6.04
Rot. Bonds15

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

(6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid (PubChem CID 66738708) 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-ylmethyl)octadeca-6,9,12-trienoic acid.

Molecular Properties

Compound Name(6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid
PubChem CID66738708
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C(CCCC(=O)O)CC1OCCCO1
InChIInChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(16-13-17-22(24)25)20-23-26-18-14-19-27-23/h6-7,9-10,12,15,21,23H,2-5,8,11,13-14,16-20H2,1H3,(H,24,25)/b7-6-,10-9-,15-12-
InChIKeyWINLJPBCYYUMPP-WONBGBOQSA-N
XLogP6.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.04
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-ylmethyl)octadeca-6,9,12-trienoic acid?
The IUPAC name of (6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid (CID 66738708) is (6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid.
What is the SMILES notation for (6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid?
The canonical SMILES for (6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid is CCCCC/C=C\C/C=C\C/C=C\C(CCCC(=O)O)CC1OCCCO1.
What is the InChIKey of (6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid?
The InChIKey is WINLJPBCYYUMPP-WONBGBOQSA-N. The full InChI is InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-21(16-13-17-22(24)25)20-23-26-18-14-19-27-23/h6-7,9-10,12,15,21,23H,2-5,8,11,13-14,16-20H2,1H3,(H,24,25)/b7-6-,10-9-,15-12-.
What are the key properties of (6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid?
(6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid has a molecular weight of 378.55 g/mol, XLogP of 6.04, 15 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-ylmethyl)octadeca-6,9,12-trienoic acid is sourced from PubChem (CID 66738708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).