2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate

C18H34O4 — CID 88963494

IUPAC2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate
SMILESCCCCCC(C)C/C(C)=C/CCCC(=O)OCC(O)CO
InChIInChI=1S/C18H34O4/c1-4-5-6-9-15(2)12-16(3)10-7-8-11-18(21)22-14-17(20)13-19/h10,15,17,19-20H,4-9,11-14H2,1-3H3/b16-10+
InChIKeyUVLWJAFJXWYEGV-MHWRWJLKSA-N
MW314.47 g/mol
LogP3.61
Rot. Bonds13

About 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate

2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate (PubChem CID 88963494) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate
PubChem CID88963494
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate
SMILESCCCCCC(C)C/C(C)=C/CCCC(=O)OCC(O)CO
InChIInChI=1S/C18H34O4/c1-4-5-6-9-15(2)12-16(3)10-7-8-11-18(21)22-14-17(20)13-19/h10,15,17,19-20H,4-9,11-14H2,1-3H3/b16-10+
InChIKeyUVLWJAFJXWYEGV-MHWRWJLKSA-N
XLogP3.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate
CID 88848768
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
[(2S)-2,3-dihydroxypropyl] (5E,9E)-hexacosa-5,9-dienoate
CID 134733630
2,3-dihydroxypropyl 16-octadecyltetratriacontanoate
CID 122583425
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685
2,3-dihydroxypropyl 6-propan-2-ylhexadecanoate
CID 118542720
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate?
The IUPAC name of 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate (CID 88963494) is 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate is CCCCCC(C)C/C(C)=C/CCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate?
The InChIKey is UVLWJAFJXWYEGV-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-5-6-9-15(2)12-16(3)10-7-8-11-18(21)22-14-17(20)13-19/h10,15,17,19-20H,4-9,11-14H2,1-3H3/b16-10+.
What are the key properties of 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate?
2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate has a molecular weight of 314.47 g/mol, XLogP of 3.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (E)-6,8-dimethyltridec-5-enoate is sourced from PubChem (CID 88963494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).