(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate

C18H32O3 — CID 141267373

IUPAC(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.O
InChIInChI=1S/C18H30O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);1H2/b7-6-,10-9-,13-12-;
InChIKeyFXFDZCCXYKBLSB-HPFCUAHCSA-N
MW296.45 g/mol
LogP4.84
Rot. Bonds13

About (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate

(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate (PubChem CID 141267373) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate.

Molecular Properties

Compound Name(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate
PubChem CID141267373
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.O
InChIInChI=1S/C18H30O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);1H2/b7-6-,10-9-,13-12-;
InChIKeyFXFDZCCXYKBLSB-HPFCUAHCSA-N
XLogP4.84
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424
heptacosa-14,17-dienoic acid
CID 169276989
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

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate?
The IUPAC name of (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate (CID 141267373) is (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate.
What is the SMILES notation for (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate?
The canonical SMILES for (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.O.
What is the InChIKey of (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate?
The InChIKey is FXFDZCCXYKBLSB-HPFCUAHCSA-N. The full InChI is InChI=1S/C18H30O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);1H2/b7-6-,10-9-,13-12-;.
What are the key properties of (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate?
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate has a molecular weight of 296.45 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;hydrate is sourced from PubChem (CID 141267373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).