1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane

C23H39F — CID 166841669

IUPAC1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane
SMILESC#CC1CCC(C(C(C)C)C(CCC)C2CCC(C)CC2F)CC1
InChIInChI=1S/C23H39F/c1-6-8-21(20-14-9-17(5)15-22(20)24)23(16(3)4)19-12-10-18(7-2)11-13-19/h2,16-23H,6,8-15H2,1,3-5H3
InChIKeyMUMXAUDDSWNRLC-UHFFFAOYSA-N
MW334.56 g/mol
LogP6.89
Rot. Bonds6

About 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane

1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane (PubChem CID 166841669) has the molecular formula C23H39F and a molecular weight of 334.56 g/mol. Its IUPAC name is 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane.

Molecular Properties

Compound Name1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane
PubChem CID166841669
Molecular FormulaC23H39F
Molecular Weight334.56 g/mol
Exact Mass334.30
IUPAC Name1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane
SMILESC#CC1CCC(C(C(C)C)C(CCC)C2CCC(C)CC2F)CC1
InChIInChI=1S/C23H39F/c1-6-8-21(20-14-9-17(5)15-22(20)24)23(16(3)4)19-12-10-18(7-2)11-13-19/h2,16-23H,6,8-15H2,1,3-5H3
InChIKeyMUMXAUDDSWNRLC-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.56
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane?
The IUPAC name of 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane (CID 166841669) is 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane.
What is the SMILES notation for 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane?
The canonical SMILES for 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane is C#CC1CCC(C(C(C)C)C(CCC)C2CCC(C)CC2F)CC1.
What is the InChIKey of 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane?
The InChIKey is MUMXAUDDSWNRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F/c1-6-8-21(20-14-9-17(5)15-22(20)24)23(16(3)4)19-12-10-18(7-2)11-13-19/h2,16-23H,6,8-15H2,1,3-5H3.
What are the key properties of 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane?
1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane has a molecular weight of 334.56 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethynylcyclohexyl)-2-methylheptan-4-yl]-2-fluoro-4-methylcyclohexane is sourced from PubChem (CID 166841669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).