1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol

C17H23F3O2 — CID 143372262

IUPAC1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol
SMILESC=CC(=C)CC(O)(COC(=C)/C(C)=C\C=C/CC)C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-6-8-9-10-14(4)15(5)22-12-16(21,17(18,19)20)11-13(3)7-2/h7-10,21H,2-3,5-6,11-12H2,1,4H3/b9-8-,14-10-
InChIKeyFTDFSSPOWWSAFC-GWUHCMQSSA-N
MW316.36 g/mol
LogP4.85
Rot. Bonds9

About 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol

1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol (PubChem CID 143372262) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol
PubChem CID143372262
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol
SMILESC=CC(=C)CC(O)(COC(=C)/C(C)=C\C=C/CC)C(F)(F)F
InChIInChI=1S/C17H23F3O2/c1-6-8-9-10-14(4)15(5)22-12-16(21,17(18,19)20)11-13(3)7-2/h7-10,21H,2-3,5-6,11-12H2,1,4H3/b9-8-,14-10-
InChIKeyFTDFSSPOWWSAFC-GWUHCMQSSA-N
XLogP4.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol with MolForge

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Related Compounds

(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 66563296
(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 70856201
(3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236081
(3Z,5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236083
(3Z,5R,6S,7S,8E)-10,10-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236096
(3Z,5R,6S,7S,8E)-11,11-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236100
(4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
CID 71481426
7-Methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 77143390
8-(3,3-Difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
CID 77987287
12,12-Difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 78044101
13,13-Difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 78044103
10,10-Difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 78044113

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol (CID 143372262) is 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol is C=CC(=C)CC(O)(COC(=C)/C(C)=C\C=C/CC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol?
The InChIKey is FTDFSSPOWWSAFC-GWUHCMQSSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-6-8-9-10-14(4)15(5)22-12-16(21,17(18,19)20)11-13(3)7-2/h7-10,21H,2-3,5-6,11-12H2,1,4H3/b9-8-,14-10-.
What are the key properties of 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol?
1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol has a molecular weight of 316.36 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylidene-2-[[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxymethyl]hex-5-en-2-ol is sourced from PubChem (CID 143372262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).