1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane

C21H35FO — CID 167476686

IUPAC1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane
SMILESC=C(C)/C(F)=C(OC(C)C)\C(=C/C)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H35FO/c1-9-18(20(23-15(4)5)19(22)14(2)3)16-10-12-17(13-11-16)21(6,7)8/h9,15-17H,2,10-13H2,1,3-8H3/b18-9-,20-19-
InChIKeyKOXMFKAINQJVQD-HJSCIRPVSA-N
MW322.51 g/mol
LogP6.97
Rot. Bonds5

About 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane

1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane (PubChem CID 167476686) has the molecular formula C21H35FO and a molecular weight of 322.51 g/mol. Its IUPAC name is 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane
PubChem CID167476686
Molecular FormulaC21H35FO
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane
SMILESC=C(C)/C(F)=C(OC(C)C)\C(=C/C)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C21H35FO/c1-9-18(20(23-15(4)5)19(22)14(2)3)16-10-12-17(13-11-16)21(6,7)8/h9,15-17H,2,10-13H2,1,3-8H3/b18-9-,20-19-
InChIKeyKOXMFKAINQJVQD-HJSCIRPVSA-N
XLogP6.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane?
The IUPAC name of 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane (CID 167476686) is 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane?
The canonical SMILES for 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane is C=C(C)/C(F)=C(OC(C)C)\C(=C/C)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane?
The InChIKey is KOXMFKAINQJVQD-HJSCIRPVSA-N. The full InChI is InChI=1S/C21H35FO/c1-9-18(20(23-15(4)5)19(22)14(2)3)16-10-12-17(13-11-16)21(6,7)8/h9,15-17H,2,10-13H2,1,3-8H3/b18-9-,20-19-.
What are the key properties of 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane?
1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane has a molecular weight of 322.51 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(2Z,4Z)-5-fluoro-6-methyl-4-propan-2-yloxyhepta-2,4,6-trien-3-yl]cyclohexane is sourced from PubChem (CID 167476686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).