1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate

C15H26O4 — CID 156673335

IUPAC1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate
SMILESCCCCC/C=C\C/C=C\CC(=O)OC(CO)CO
InChIInChI=1S/C15H26O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h6-7,9-10,14,16-17H,2-5,8,11-13H2,1H3/b7-6-,10-9-
InChIKeyHSLWDAPUHHSGTE-HZJYTTRNSA-N
MW270.37 g/mol
LogP2.36
Rot. Bonds11

About 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate

1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate (PubChem CID 156673335) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate
PubChem CID156673335
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate
SMILESCCCCC/C=C\C/C=C\CC(=O)OC(CO)CO
InChIInChI=1S/C15H26O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h6-7,9-10,14,16-17H,2-5,8,11-13H2,1H3/b7-6-,10-9-
InChIKeyHSLWDAPUHHSGTE-HZJYTTRNSA-N
XLogP2.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate (CID 156673335) is 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate is CCCCC/C=C\C/C=C\CC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate?
The InChIKey is HSLWDAPUHHSGTE-HZJYTTRNSA-N. The full InChI is InChI=1S/C15H26O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h6-7,9-10,14,16-17H,2-5,8,11-13H2,1H3/b7-6-,10-9-.
What are the key properties of 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate?
1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate has a molecular weight of 270.37 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (3Z,6Z)-dodeca-3,6-dienoate is sourced from PubChem (CID 156673335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).