2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene

C23H35F — CID 134212732

IUPAC2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene
SMILESC/C=C\C=C/CC1=C(F)C=C(C)CC1C(C)(C=CCC)C(C)(C)C
InChIInChI=1S/C23H35F/c1-8-10-12-13-14-19-20(16-18(3)17-21(19)24)23(7,15-11-9-2)22(4,5)6/h8,10-13,15,17,20H,9,14,16H2,1-7H3/b10-8-,13-12-,15-11?
InChIKeyVZNDQWFYLASAFJ-RXGLXZJNSA-N
MW330.53 g/mol
LogP7.72
Rot. Bonds6

About 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene

2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene (PubChem CID 134212732) has the molecular formula C23H35F and a molecular weight of 330.53 g/mol. Its IUPAC name is 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene
PubChem CID134212732
Molecular FormulaC23H35F
Molecular Weight330.53 g/mol
Exact Mass330.27
IUPAC Name2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene
SMILESC/C=C\C=C/CC1=C(F)C=C(C)CC1C(C)(C=CCC)C(C)(C)C
InChIInChI=1S/C23H35F/c1-8-10-12-13-14-19-20(16-18(3)17-21(19)24)23(7,15-11-9-2)22(4,5)6/h8,10-13,15,17,20H,9,14,16H2,1-7H3/b10-8-,13-12-,15-11?
InChIKeyVZNDQWFYLASAFJ-RXGLXZJNSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.53
LogP ≤ 57.72
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 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene (CID 134212732) is 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene is C/C=C\C=C/CC1=C(F)C=C(C)CC1C(C)(C=CCC)C(C)(C)C.
What is the InChIKey of 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene?
The InChIKey is VZNDQWFYLASAFJ-RXGLXZJNSA-N. The full InChI is InChI=1S/C23H35F/c1-8-10-12-13-14-19-20(16-18(3)17-21(19)24)23(7,15-11-9-2)22(4,5)6/h8,10-13,15,17,20H,9,14,16H2,1-7H3/b10-8-,13-12-,15-11?.
What are the key properties of 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene?
2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene has a molecular weight of 330.53 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2Z,4Z)-hexa-2,4-dienyl]-4-methyl-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 134212732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).