(E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol

C15H30O4 — CID 162415101

IUPAC(E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol
SMILESCOC(CCC/C=C/C(C)O)(CCC[C@H](C)O)OC
InChIInChI=1S/C15H30O4/c1-13(16)9-6-5-7-11-15(18-3,19-4)12-8-10-14(2)17/h6,9,13-14,16-17H,5,7-8,10-12H2,1-4H3/b9-6+/t13?,14-/m0/s1
InChIKeyFSYKMYUFCAOYQO-YKBKNTEJSA-N
MW274.40 g/mol
LogP2.63
Rot. Bonds11

About (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol

(E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol (PubChem CID 162415101) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol.

Molecular Properties

Compound Name(E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol
PubChem CID162415101
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name(E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol
SMILESCOC(CCC/C=C/C(C)O)(CCC[C@H](C)O)OC
InChIInChI=1S/C15H30O4/c1-13(16)9-6-5-7-11-15(18-3,19-4)12-8-10-14(2)17/h6,9,13-14,16-17H,5,7-8,10-12H2,1-4H3/b9-6+/t13?,14-/m0/s1
InChIKeyFSYKMYUFCAOYQO-YKBKNTEJSA-N
XLogP2.63
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol?
The IUPAC name of (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol (CID 162415101) is (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol.
What is the SMILES notation for (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol?
The canonical SMILES for (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol is COC(CCC/C=C/C(C)O)(CCC[C@H](C)O)OC.
What is the InChIKey of (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol?
The InChIKey is FSYKMYUFCAOYQO-YKBKNTEJSA-N. The full InChI is InChI=1S/C15H30O4/c1-13(16)9-6-5-7-11-15(18-3,19-4)12-8-10-14(2)17/h6,9,13-14,16-17H,5,7-8,10-12H2,1-4H3/b9-6+/t13?,14-/m0/s1.
What are the key properties of (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol?
(E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol has a molecular weight of 274.40 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol is sourced from PubChem (CID 162415101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).