(3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol

C17H32O4 — CID 134840282

IUPAC(3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol
SMILESCOC(CCC/C=C/C(C)O)(CCC/C=C/C(C)O)OC
InChIInChI=1S/C17H32O4/c1-15(18)11-7-5-9-13-17(20-3,21-4)14-10-6-8-12-16(2)19/h7-8,11-12,15-16,18-19H,5-6,9-10,13-14H2,1-4H3/b11-7+,12-8+
InChIKeyKYUWKJBXGBTBOP-MKICQXMISA-N
MW300.44 g/mol
LogP3.19
Rot. Bonds12

About (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol

(3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol (PubChem CID 134840282) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol.

Molecular Properties

Compound Name(3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol
PubChem CID134840282
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol
SMILESCOC(CCC/C=C/C(C)O)(CCC/C=C/C(C)O)OC
InChIInChI=1S/C17H32O4/c1-15(18)11-7-5-9-13-17(20-3,21-4)14-10-6-8-12-16(2)19/h7-8,11-12,15-16,18-19H,5-6,9-10,13-14H2,1-4H3/b11-7+,12-8+
InChIKeyKYUWKJBXGBTBOP-MKICQXMISA-N
XLogP3.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.19
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'}

Analyze (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol with MolForge

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Related Compounds

(5R)-octadec-6-en-5-ol
CID 162868618
(E,5R)-octadec-6-en-5-ol
CID 163186813
(E)-5-[(4S,5S)-5-[(E)-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 5467361
(e)-6-Octadecen-5-ol
CID 129845813
(2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol
CID 134858857
(r,e)-7-(Methoxymethoxy)oct-2-ene-1-ol
CID 155294637
(E,12S)-8,8-dimethoxytridec-3-ene-2,12-diol
CID 162415101
(E)-5-[5-[(E)-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 5906341
(E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol
CID 11493624
(E)-12-(1-ethoxyethoxy)dodec-2-en-4-ol
CID 23352208
11-(20-Hydroxyicos-18-en-10-yloxy)icos-2-en-1-ol
CID 57126628
Octadec-6-en-5-ol
CID 57128967

Frequently Asked Questions

What is the IUPAC name of (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol?
The IUPAC name of (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol (CID 134840282) is (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol.
What is the SMILES notation for (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol?
The canonical SMILES for (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol is COC(CCC/C=C/C(C)O)(CCC/C=C/C(C)O)OC.
What is the InChIKey of (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol?
The InChIKey is KYUWKJBXGBTBOP-MKICQXMISA-N. The full InChI is InChI=1S/C17H32O4/c1-15(18)11-7-5-9-13-17(20-3,21-4)14-10-6-8-12-16(2)19/h7-8,11-12,15-16,18-19H,5-6,9-10,13-14H2,1-4H3/b11-7+,12-8+.
What are the key properties of (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol?
(3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol has a molecular weight of 300.44 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol is sourced from PubChem (CID 134840282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).