1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol

C21H37NO2 — CID 175900559

IUPAC1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol
SMILESCCC=CCC(O)C=CC=CC=CC(O)CCN(CCC)CCC
InChIInChI=1S/C21H37NO2/c1-4-7-10-13-20(23)14-11-8-9-12-15-21(24)16-19-22(17-5-2)18-6-3/h7-12,14-15,20-21,23-24H,4-6,13,16-19H2,1-3H3
InChIKeyVRZUVZKAYUZTFQ-UHFFFAOYSA-N
MW335.53 g/mol
LogP4.25
Rot. Bonds14

About 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol

1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol (PubChem CID 175900559) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol.

Molecular Properties

Compound Name1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol
PubChem CID175900559
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol
SMILESCCC=CCC(O)C=CC=CC=CC(O)CCN(CCC)CCC
InChIInChI=1S/C21H37NO2/c1-4-7-10-13-20(23)14-11-8-9-12-15-21(24)16-19-22(17-5-2)18-6-3/h7-12,14-15,20-21,23-24H,4-6,13,16-19H2,1-3H3
InChIKeyVRZUVZKAYUZTFQ-UHFFFAOYSA-N
XLogP4.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
CID 71665428
methyl (4Z,9E,11E,13Z,15E,19Z)-8,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoate
CID 155000456
(10S,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-11,13,15,19-tetraenoic acid
CID 135226178
(3Z,6S,7E,9Z,12Z,14E,16S,18Z)-docosa-3,7,9,12,14,18-hexaene-6,16-diol
CID 87522953
(2E,6E)-4-hydroxynona-2,6-dienal
CID 6438523
(4R,17S)-4,17-dihydroxydocosa-5,7,10,13,15,19-hexaenoic acid
CID 91458160
(4S,5Z,7E,9E,11R)-tetradeca-5,7,9-triene-4,11-diol
CID 170250028
(3Z,7E,9Z,12Z)-octadeca-3,7,9,12-tetraen-6-ol
CID 89023941
(10R,17R)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid
CID 123907385
(7R,14S)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123964857
(4Z,7S,10Z,12E,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 173048794
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pentaenoic acid
CID 11588593

Frequently Asked Questions

What is the IUPAC name of 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol?
The IUPAC name of 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol (CID 175900559) is 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol.
What is the SMILES notation for 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol?
The canonical SMILES for 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol is CCC=CCC(O)C=CC=CC=CC(O)CCN(CCC)CCC.
What is the InChIKey of 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol?
The InChIKey is VRZUVZKAYUZTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-4-7-10-13-20(23)14-11-8-9-12-15-21(24)16-19-22(17-5-2)18-6-3/h7-12,14-15,20-21,23-24H,4-6,13,16-19H2,1-3H3.
What are the key properties of 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol?
1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol has a molecular weight of 335.53 g/mol, XLogP of 4.25, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dipropylamino)pentadeca-4,6,8,12-tetraene-3,10-diol is sourced from PubChem (CID 175900559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).