(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate

C28H35O7-3 — CID 134820163

IUPAC(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate
SMILESCO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-]
InChIInChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/p-3/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1
InChIKeySHCXABJSXUACKU-WUTQZGRKSA-K
MW483.58 g/mol
LogP1.88
Rot. Bonds17

About (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate

(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate (PubChem CID 134820163) has the molecular formula C28H35O7-3 and a molecular weight of 483.58 g/mol. Its IUPAC name is (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate.

Molecular Properties

Compound Name(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate
PubChem CID134820163
Molecular FormulaC28H35O7-3
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate
SMILESCO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-]
InChIInChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/p-3/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1
InChIKeySHCXABJSXUACKU-WUTQZGRKSA-K
XLogP1.88
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate?
The IUPAC name of (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate (CID 134820163) is (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate.
What is the SMILES notation for (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate?
The canonical SMILES for (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate is CO[C@H](C/C=C\C=C\CC/C=C/C[C@H](C)/C=C/C(=C\C(=O)[O-])CC(=O)[O-])/C(C)=C\C=C(/C)C(=O)[O-].
What is the InChIKey of (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate?
The InChIKey is SHCXABJSXUACKU-WUTQZGRKSA-K. The full InChI is InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/p-3/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1.
What are the key properties of (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate?
(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate has a molecular weight of 483.58 g/mol, XLogP of 1.88, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxylatomethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioate is sourced from PubChem (CID 134820163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).