(2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid

C14H20O3 — CID 12988297

IUPAC(2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid
SMILESC[C@H](O)/C=C/C=C/CCC/C=C/C=C/C(=O)O
InChIInChI=1S/C14H20O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h5-13,15H,2-4H2,1H3,(H,16,17)/b7-5+,8-6+,11-9+,12-10+/t13-/m0/s1
InChIKeyHSBANENAPNAFDZ-DDPSBCTDSA-N
MW236.31 g/mol
LogP2.85
Rot. Bonds8

About (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid

(2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid (PubChem CID 12988297) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid
PubChem CID12988297
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid
SMILESC[C@H](O)/C=C/C=C/CCC/C=C/C=C/C(=O)O
InChIInChI=1S/C14H20O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h5-13,15H,2-4H2,1H3,(H,16,17)/b7-5+,8-6+,11-9+,12-10+/t13-/m0/s1
InChIKeyHSBANENAPNAFDZ-DDPSBCTDSA-N
XLogP2.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(9Z,11E,13S)-13-hydroxytetradeca-9,11-dienoic acid
CID 12988295
(5E,11E,13E)-15-hydroxyhexadeca-5,11,13-trienoic acid
CID 20579712
19-methylicosa-2,4-dienoic acid
CID 170315585
20-methylhenicosa-2,4-dienoic acid
CID 118268246
(2Z,4E)-deca-2,4-dienoic acid
CID 5282780
20-methylhenicosa-2,4-dienedioic acid
CID 118414903
(2E,4E)-tetracosa-2,4-dienoic acid
CID 19784025
(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E)-icosa-2,4-dienoic acid
CID 11483665
triaconta-2,4-dienoic acid
CID 54201076
(Z)-7-[(2Z,4E)-6-hydroxyhepta-2,4-dienyl]sulfanylhept-5-enoic acid
CID 59977211

Frequently Asked Questions

What is the IUPAC name of (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid?
The IUPAC name of (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid (CID 12988297) is (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid.
What is the SMILES notation for (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid?
The canonical SMILES for (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid is C[C@H](O)/C=C/C=C/CCC/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid?
The InChIKey is HSBANENAPNAFDZ-DDPSBCTDSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h5-13,15H,2-4H2,1H3,(H,16,17)/b7-5+,8-6+,11-9+,12-10+/t13-/m0/s1.
What are the key properties of (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid?
(2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,9E,11E,13S)-13-hydroxytetradeca-2,4,9,11-tetraenoic acid is sourced from PubChem (CID 12988297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).