1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane

C17H27F — CID 167278340

IUPAC1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane
SMILESC/C=C(F)\C=C/[C@@H](C)C1(C)CCCCC1=CCC
InChIInChI=1S/C17H27F/c1-5-9-15-10-7-8-13-17(15,4)14(3)11-12-16(18)6-2/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3/b12-11-,15-9?,16-6+/t14-,17?/m1/s1
InChIKeyPTMJBSPESQCHFT-NVLZTXNWSA-N
MW250.40 g/mol
LogP5.97
Rot. Bonds4

About 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane

1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane (PubChem CID 167278340) has the molecular formula C17H27F and a molecular weight of 250.40 g/mol. Its IUPAC name is 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane.

Molecular Properties

Compound Name1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane
PubChem CID167278340
Molecular FormulaC17H27F
Molecular Weight250.40 g/mol
Exact Mass250.21
IUPAC Name1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane
SMILESC/C=C(F)\C=C/[C@@H](C)C1(C)CCCCC1=CCC
InChIInChI=1S/C17H27F/c1-5-9-15-10-7-8-13-17(15,4)14(3)11-12-16(18)6-2/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3/b12-11-,15-9?,16-6+/t14-,17?/m1/s1
InChIKeyPTMJBSPESQCHFT-NVLZTXNWSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.40
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane?
The IUPAC name of 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane (CID 167278340) is 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane.
What is the SMILES notation for 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane?
The canonical SMILES for 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane is C/C=C(F)\C=C/[C@@H](C)C1(C)CCCCC1=CCC.
What is the InChIKey of 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane?
The InChIKey is PTMJBSPESQCHFT-NVLZTXNWSA-N. The full InChI is InChI=1S/C17H27F/c1-5-9-15-10-7-8-13-17(15,4)14(3)11-12-16(18)6-2/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3/b12-11-,15-9?,16-6+/t14-,17?/m1/s1.
What are the key properties of 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane?
1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane has a molecular weight of 250.40 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3Z,5E)-5-fluorohepta-3,5-dien-2-yl]-1-methyl-2-propylidenecyclohexane is sourced from PubChem (CID 167278340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).