(3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol

C13H18F2O — CID 129091050

IUPAC(3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol
SMILESC=CC/C(C)=C/C(=C(/O)C=C)C(F)(F)CC
InChIInChI=1S/C13H18F2O/c1-5-8-10(4)9-11(12(16)6-2)13(14,15)7-3/h5-6,9,16H,1-2,7-8H2,3-4H3/b10-9+,12-11-
InChIKeyMSRLUKLDVWYMFU-PVHUKWJHSA-N
MW228.28 g/mol
LogP4.55
Rot. Bonds6

About (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol

(3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol (PubChem CID 129091050) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol.

Molecular Properties

Compound Name(3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol
PubChem CID129091050
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name(3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol
SMILESC=CC/C(C)=C/C(=C(/O)C=C)C(F)(F)CC
InChIInChI=1S/C13H18F2O/c1-5-8-10(4)9-11(12(16)6-2)13(14,15)7-3/h5-6,9,16H,1-2,7-8H2,3-4H3/b10-9+,12-11-
InChIKeyMSRLUKLDVWYMFU-PVHUKWJHSA-N
XLogP4.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol?
The IUPAC name of (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol (CID 129091050) is (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol.
What is the SMILES notation for (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol?
The canonical SMILES for (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol is C=CC/C(C)=C/C(=C(/O)C=C)C(F)(F)CC.
What is the InChIKey of (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol?
The InChIKey is MSRLUKLDVWYMFU-PVHUKWJHSA-N. The full InChI is InChI=1S/C13H18F2O/c1-5-8-10(4)9-11(12(16)6-2)13(14,15)7-3/h5-6,9,16H,1-2,7-8H2,3-4H3/b10-9+,12-11-.
What are the key properties of (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol?
(3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol has a molecular weight of 228.28 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-(1,1-difluoropropyl)-6-methylnona-1,3,5,8-tetraen-3-ol is sourced from PubChem (CID 129091050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).