(1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol

C18H29F3O2 — CID 162579998

IUPAC(1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
SMILESC/C1=C/[C@@H](C)[C@H](O)C(C)/C=C/CCCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C18H29F3O2/c1-13-9-11-17(23,18(19,20)21)10-7-5-4-6-8-14(2)16(22)15(3)12-13/h6,8,12,14-16,22-23H,4-5,7,9-11H2,1-3H3/b8-6+,13-12-/t14?,15-,16-,17?/m1/s1
InChIKeySSPXQCAWQSJGCF-GOPADQKQSA-N
MW334.42 g/mol
LogP4.77
Rot. Bonds

About (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol

(1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol (PubChem CID 162579998) has the molecular formula C18H29F3O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol.

Molecular Properties

Compound Name(1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
PubChem CID162579998
Molecular FormulaC18H29F3O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name(1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
SMILESC/C1=C/[C@@H](C)[C@H](O)C(C)/C=C/CCCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C18H29F3O2/c1-13-9-11-17(23,18(19,20)21)10-7-5-4-6-8-14(2)16(22)15(3)12-13/h6,8,12,14-16,22-23H,4-5,7,9-11H2,1-3H3/b8-6+,13-12-/t14?,15-,16-,17?/m1/s1
InChIKeySSPXQCAWQSJGCF-GOPADQKQSA-N
XLogP4.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol?
The IUPAC name of (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol (CID 162579998) is (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol.
What is the SMILES notation for (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol?
The canonical SMILES for (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol is C/C1=C/[C@@H](C)[C@H](O)C(C)/C=C/CCCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol?
The InChIKey is SSPXQCAWQSJGCF-GOPADQKQSA-N. The full InChI is InChI=1S/C18H29F3O2/c1-13-9-11-17(23,18(19,20)21)10-7-5-4-6-8-14(2)16(22)15(3)12-13/h6,8,12,14-16,22-23H,4-5,7,9-11H2,1-3H3/b8-6+,13-12-/t14?,15-,16-,17?/m1/s1.
What are the key properties of (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol?
(1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol has a molecular weight of 334.42 g/mol, XLogP of 4.77, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3Z,12E)-2,4,14-trimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol is sourced from PubChem (CID 162579998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).