(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid

C28H42O3 — CID 16760134

IUPAC(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid
SMILESC/C=C(\C=C\[C@@H](C)C/C=C/CC/C=C/C=C\C[C@@H](OC)/C(C)=C\C=C(C)C)CC(=O)O
InChIInChI=1S/C28H42O3/c1-7-26(22-28(29)30)21-19-24(4)16-14-12-10-8-9-11-13-15-17-27(31-6)25(5)20-18-23(2)3/h7,9,11-15,18-21,24,27H,8,10,16-17,22H2,1-6H3,(H,29,30)/b11-9+,14-12+,15-13-,21-19+,25-20-,26-7+/t24-,27+/m0/s1
InChIKeyLLILOASKTOZIGL-OKHFSDNLSA-N
MW426.64 g/mol
LogP7.76
Rot. Bonds15

About (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid

(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid (PubChem CID 16760134) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid.

Molecular Properties

Compound Name(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid
PubChem CID16760134
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid
SMILESC/C=C(\C=C\[C@@H](C)C/C=C/CC/C=C/C=C\C[C@@H](OC)/C(C)=C\C=C(C)C)CC(=O)O
InChIInChI=1S/C28H42O3/c1-7-26(22-28(29)30)21-19-24(4)16-14-12-10-8-9-11-13-15-17-27(31-6)25(5)20-18-23(2)3/h7,9,11-15,18-21,24,27H,8,10,16-17,22H2,1-6H3,(H,29,30)/b11-9+,14-12+,15-13-,21-19+,25-20-,26-7+/t24-,27+/m0/s1
InChIKeyLLILOASKTOZIGL-OKHFSDNLSA-N
XLogP7.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;(6R,17S)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid
CID 171319445
(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-6-methoxy-2,5,17-trimethyl-20-(2-oxoethyl)docosa-2,4,8,10,14,18,20-heptaenedioic acid
CID 11511137
triazanium;(2E,4Z,8E,10E,14Z,18Z,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate
CID 175675794
(E)-2-methoxy-7-methyloct-4-enoic acid
CID 14570358
(2E,4E,7S,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoic acid
CID 15297449
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate
CID 101488281
(4E,6E)-8-methylnona-4,6-dienoic acid
CID 169444513
8-methylnon-5-enoic acid
CID 73188771
8-methoxy-2,7-dimethyl-8-oxoocta-2,4-dienoic acid
CID 174694127
(2E,4E,6R,8Z,10E,12R)-N-methoxy-N,6,12-trimethyltetradeca-2,4,8,10-tetraenamide
CID 158828106
(9E,11E)-13,13-dimethoxytrideca-9,11-dienoic acid
CID 11011065

Frequently Asked Questions

What is the IUPAC name of (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid?
The IUPAC name of (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid (CID 16760134) is (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid.
What is the SMILES notation for (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid?
The canonical SMILES for (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid is C/C=C(\C=C\[C@@H](C)C/C=C/CC/C=C/C=C\C[C@@H](OC)/C(C)=C\C=C(C)C)CC(=O)O.
What is the InChIKey of (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid?
The InChIKey is LLILOASKTOZIGL-OKHFSDNLSA-N. The full InChI is InChI=1S/C28H42O3/c1-7-26(22-28(29)30)21-19-24(4)16-14-12-10-8-9-11-13-15-17-27(31-6)25(5)20-18-23(2)3/h7,9,11-15,18-21,24,27H,8,10,16-17,22H2,1-6H3,(H,29,30)/b11-9+,14-12+,15-13-,21-19+,25-20-,26-7+/t24-,27+/m0/s1.
What are the key properties of (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid?
(3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid has a molecular weight of 426.64 g/mol, XLogP of 7.76, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E,6S,8E,12E,14Z,17R,18Z)-3-ethylidene-17-methoxy-6,18,21-trimethyldocosa-4,8,12,14,18,20-hexaenoic acid is sourced from PubChem (CID 16760134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).