methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate

C18H30O4 — CID 56773932

IUPACmethyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate
SMILESCOC(=O)/C=C/C(C)=C/CC(O)/C(C)=C/CCC(C)C(C)O
InChIInChI=1S/C18H30O4/c1-13(10-12-18(21)22-5)9-11-17(20)15(3)8-6-7-14(2)16(4)19/h8-10,12,14,16-17,19-20H,6-7,11H2,1-5H3/b12-10+,13-9+,15-8+
InChIKeyNLZZWSRYPUGPEO-QUYVSBDASA-N
MW310.43 g/mol
LogP3.16
Rot. Bonds9

About methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate

methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate (PubChem CID 56773932) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate
PubChem CID56773932
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate
SMILESCOC(=O)/C=C/C(C)=C/CC(O)/C(C)=C/CCC(C)C(C)O
InChIInChI=1S/C18H30O4/c1-13(10-12-18(21)22-5)9-11-17(20)15(3)8-6-7-14(2)16(4)19/h8-10,12,14,16-17,19-20H,6-7,11H2,1-5H3/b12-10+,13-9+,15-8+
InChIKeyNLZZWSRYPUGPEO-QUYVSBDASA-N
XLogP3.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate?
The IUPAC name of methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate (CID 56773932) is methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate.
What is the SMILES notation for methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate?
The canonical SMILES for methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate is COC(=O)/C=C/C(C)=C/CC(O)/C(C)=C/CCC(C)C(C)O.
What is the InChIKey of methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate?
The InChIKey is NLZZWSRYPUGPEO-QUYVSBDASA-N. The full InChI is InChI=1S/C18H30O4/c1-13(10-12-18(21)22-5)9-11-17(20)15(3)8-6-7-14(2)16(4)19/h8-10,12,14,16-17,19-20H,6-7,11H2,1-5H3/b12-10+,13-9+,15-8+.
What are the key properties of methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate?
methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate has a molecular weight of 310.43 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate is sourced from PubChem (CID 56773932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).