4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane

C18H29FO — CID 167475670

IUPAC4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane
SMILESC=C(C)/C(F)=C(OCC)\C(=C/C)C1CCC(C)(C)CC1
InChIInChI=1S/C18H29FO/c1-7-15(14-9-11-18(5,6)12-10-14)17(20-8-2)16(19)13(3)4/h7,14H,3,8-12H2,1-2,4-6H3/b15-7-,17-16-
InChIKeyUJTOHMPAXVXSKN-JUTYAXIQSA-N
MW280.43 g/mol
LogP5.94
Rot. Bonds5

About 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane

4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane (PubChem CID 167475670) has the molecular formula C18H29FO and a molecular weight of 280.43 g/mol. Its IUPAC name is 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane
PubChem CID167475670
Molecular FormulaC18H29FO
Molecular Weight280.43 g/mol
Exact Mass280.22
IUPAC Name4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane
SMILESC=C(C)/C(F)=C(OCC)\C(=C/C)C1CCC(C)(C)CC1
InChIInChI=1S/C18H29FO/c1-7-15(14-9-11-18(5,6)12-10-14)17(20-8-2)16(19)13(3)4/h7,14H,3,8-12H2,1-2,4-6H3/b15-7-,17-16-
InChIKeyUJTOHMPAXVXSKN-JUTYAXIQSA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.43
LogP ≤ 55.94
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 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane?
The IUPAC name of 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane (CID 167475670) is 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane.
What is the SMILES notation for 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane?
The canonical SMILES for 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane is C=C(C)/C(F)=C(OCC)\C(=C/C)C1CCC(C)(C)CC1.
What is the InChIKey of 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane?
The InChIKey is UJTOHMPAXVXSKN-JUTYAXIQSA-N. The full InChI is InChI=1S/C18H29FO/c1-7-15(14-9-11-18(5,6)12-10-14)17(20-8-2)16(19)13(3)4/h7,14H,3,8-12H2,1-2,4-6H3/b15-7-,17-16-.
What are the key properties of 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane?
4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane has a molecular weight of 280.43 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4Z)-4-ethoxy-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1,1-dimethylcyclohexane is sourced from PubChem (CID 167475670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).