methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

C31H56O5 — CID 10301058

IUPACmethyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
SMILESCCC(C)CC(C)CC(C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(OC)C(C)/C=C(\C)C(=O)OC
InChIInChI=1S/C31H56O5/c1-13-19(2)14-20(3)15-21(4)28(32)22(5)16-23(6)29(33)24(7)17-25(8)30(35-11)26(9)18-27(10)31(34)36-12/h16-22,24,26,28-30,32-33H,13-15H2,1-12H3/b23-16+,25-17+,27-18+
InChIKeyULKGLGIFPRDHIG-SHIDMVPSSA-N
MW508.78 g/mol
LogP6.74
Rot. Bonds16

About methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate (PubChem CID 10301058) has the molecular formula C31H56O5 and a molecular weight of 508.78 g/mol. Its IUPAC name is methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
PubChem CID10301058
Molecular FormulaC31H56O5
Molecular Weight508.78 g/mol
Exact Mass508.41
IUPAC Namemethyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
SMILESCCC(C)CC(C)CC(C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(OC)C(C)/C=C(\C)C(=O)OC
InChIInChI=1S/C31H56O5/c1-13-19(2)14-20(3)15-21(4)28(32)22(5)16-23(6)29(33)24(7)17-25(8)30(35-11)26(9)18-27(10)31(34)36-12/h16-22,24,26,28-30,32-33H,13-15H2,1-12H3/b23-16+,25-17+,27-18+
InChIKeyULKGLGIFPRDHIG-SHIDMVPSSA-N
XLogP6.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.78
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate?
The IUPAC name of methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate (CID 10301058) is methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate.
What is the SMILES notation for methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate?
The canonical SMILES for methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate is CCC(C)CC(C)CC(C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(OC)C(C)/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate?
The InChIKey is ULKGLGIFPRDHIG-SHIDMVPSSA-N. The full InChI is InChI=1S/C31H56O5/c1-13-19(2)14-20(3)15-21(4)28(32)22(5)16-23(6)29(33)24(7)17-25(8)30(35-11)26(9)18-27(10)31(34)36-12/h16-22,24,26,28-30,32-33H,13-15H2,1-12H3/b23-16+,25-17+,27-18+.
What are the key properties of methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate?
methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate has a molecular weight of 508.78 g/mol, XLogP of 6.74, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,10E)-9,13-dihydroxy-5-methoxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate is sourced from PubChem (CID 10301058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).