(6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid

C17H28O3 — CID 87265285

IUPAC(6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid
SMILESCCCOC/C=C/C/C=C/C/C=C/CCCCC(=O)O
InChIInChI=1S/C17H28O3/c1-2-15-20-16-13-11-9-7-5-3-4-6-8-10-12-14-17(18)19/h4-7,11,13H,2-3,8-10,12,14-16H2,1H3,(H,18,19)/b6-4+,7-5+,13-11+
InChIKeyRQADJXNBYCNHNH-VADAEENGSA-N
MW280.41 g/mol
LogP4.51
Rot. Bonds13

About (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid

(6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid (PubChem CID 87265285) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid.

Molecular Properties

Compound Name(6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid
PubChem CID87265285
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid
SMILESCCCOC/C=C/C/C=C/C/C=C/CCCCC(=O)O
InChIInChI=1S/C17H28O3/c1-2-15-20-16-13-11-9-7-5-3-4-6-8-10-12-14-17(18)19/h4-7,11,13H,2-3,8-10,12,14-16H2,1H3,(H,18,19)/b6-4+,7-5+,13-11+
InChIKeyRQADJXNBYCNHNH-VADAEENGSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(6Z)-octadeca-6,9,12-trienoic acid
CID 87131642
tetracosa-6,9,12,15,18-pentaenoic acid
CID 72731988
(6E,9Z)-pentadeca-6,9-dienoic acid
CID 87445670
(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoic acid
CID 14746867
heptacosa-14,17-dienoic acid
CID 169276989
henicosa-11,14,17-trienoic acid
CID 169277280
(11Z,14Z)-octadeca-11,14-dienoic acid
CID 5312450
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate
CID 141267373

Frequently Asked Questions

What is the IUPAC name of (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid?
The IUPAC name of (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid (CID 87265285) is (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid.
What is the SMILES notation for (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid?
The canonical SMILES for (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid is CCCOC/C=C/C/C=C/C/C=C/CCCCC(=O)O.
What is the InChIKey of (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid?
The InChIKey is RQADJXNBYCNHNH-VADAEENGSA-N. The full InChI is InChI=1S/C17H28O3/c1-2-15-20-16-13-11-9-7-5-3-4-6-8-10-12-14-17(18)19/h4-7,11,13H,2-3,8-10,12,14-16H2,1H3,(H,18,19)/b6-4+,7-5+,13-11+.
What are the key properties of (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid?
(6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid has a molecular weight of 280.41 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9E,12E)-14-propoxytetradeca-6,9,12-trienoic acid is sourced from PubChem (CID 87265285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).