(6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one

C21H29F3O — CID 162616900

IUPAC(6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one
SMILESCCCCC=C=CC/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIInChI=1S/C21H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h5,7,9-10,12-13,15-16H,2-4,8,11,14,17-19H2,1H3/b10-9-,13-12-,16-15-
InChIKeyBLKGFYYRCHYTNX-YOILPLPUSA-N
MW354.46 g/mol
LogP7.03
Rot. Bonds13

About (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one

(6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one (PubChem CID 162616900) has the molecular formula C21H29F3O and a molecular weight of 354.46 g/mol. Its IUPAC name is (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one.

Molecular Properties

Compound Name(6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one
PubChem CID162616900
Molecular FormulaC21H29F3O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one
SMILESCCCCC=C=CC/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChIInChI=1S/C21H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h5,7,9-10,12-13,15-16H,2-4,8,11,14,17-19H2,1H3/b10-9-,13-12-,16-15-
InChIKeyBLKGFYYRCHYTNX-YOILPLPUSA-N
XLogP7.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptatriaconta-15,18,19-triene
CID 57100861
(8Z)-heptadeca-4,5,8-trienoic acid
CID 88698518
icosa-5,6,11,14,17-pentaenoic acid
CID 91490444
(11E,14E,17E)-icosa-5,6,11,14,17-pentaenoic acid
CID 87843466
(5E,8E,11E)-hexadeca-5,8,11-trienoic acid
CID 5282810
(8E,10E,15E)-icosa-5,6,8,10,15-pentaenoic acid
CID 140565725
1,1,1-trifluoropentadec-12-en-2-one
CID 86037042
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one?
The IUPAC name of (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one (CID 162616900) is (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one.
What is the SMILES notation for (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one?
The canonical SMILES for (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one is CCCCC=C=CC/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F.
What is the InChIKey of (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one?
The InChIKey is BLKGFYYRCHYTNX-YOILPLPUSA-N. The full InChI is InChI=1S/C21H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h5,7,9-10,12-13,15-16H,2-4,8,11,14,17-19H2,1H3/b10-9-,13-12-,16-15-.
What are the key properties of (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one?
(6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one has a molecular weight of 354.46 g/mol, XLogP of 7.03, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z)-1,1,1-trifluorohenicosa-6,9,12,15,16-pentaen-2-one is sourced from PubChem (CID 162616900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).