2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene

C23H32F2 — CID 130178641

IUPAC2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene
SMILESC=C(/C=C\C=C/C)C1=C(F)C=C(F)CC1C(C)(C=CCC)C(C)(C)C
InChIInChI=1S/C23H32F2/c1-8-10-12-13-17(3)21-19(15-18(24)16-20(21)25)23(7,14-11-9-2)22(4,5)6/h8,10-14,16,19H,3,9,15H2,1-2,4-7H3/b10-8-,13-12-,14-11?
InChIKeyVIHOIKTXPSEEJB-XJJWGQEXSA-N
MW346.51 g/mol
LogP7.79
Rot. Bonds6

About 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene

2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene (PubChem CID 130178641) has the molecular formula C23H32F2 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene
PubChem CID130178641
Molecular FormulaC23H32F2
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene
SMILESC=C(/C=C\C=C/C)C1=C(F)C=C(F)CC1C(C)(C=CCC)C(C)(C)C
InChIInChI=1S/C23H32F2/c1-8-10-12-13-17(3)21-19(15-18(24)16-20(21)25)23(7,14-11-9-2)22(4,5)6/h8,10-14,16,19H,3,9,15H2,1-2,4-7H3/b10-8-,13-12-,14-11?
InChIKeyVIHOIKTXPSEEJB-XJJWGQEXSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 57.79
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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Related Compounds

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
2-tert-butyl-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]cyclohexa-1,3-diene
CID 143829867
1-ethenyl-4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene
CID 143222208
2-methylhepta-1,3,5-triene
CID 54571604
(3S,5S)-1-(2,2-dimethylpropanoyl)-5-[[4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]phenyl]methyl]-3-methylpyrrolidin-2-one
CID 90145972
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636
(3Z,5Z)-2-(chloromethyl)hepta-1,3,5-triene
CID 143341887
(2Z,4Z,7E)-deca-2,4,7-triene
CID 142167538
ethane;methane;(2Z,4Z)-6-methylideneocta-2,4-diene
CID 143380166
2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]quinoline
CID 155373774
2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-methylthiophene
CID 89097049
1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one
CID 137469862

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene?
The IUPAC name of 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene (CID 130178641) is 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene is C=C(/C=C\C=C/C)C1=C(F)C=C(F)CC1C(C)(C=CCC)C(C)(C)C.
What is the InChIKey of 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene?
The InChIKey is VIHOIKTXPSEEJB-XJJWGQEXSA-N. The full InChI is InChI=1S/C23H32F2/c1-8-10-12-13-17(3)21-19(15-18(24)16-20(21)25)23(7,14-11-9-2)22(4,5)6/h8,10-14,16,19H,3,9,15H2,1-2,4-7H3/b10-8-,13-12-,14-11?.
What are the key properties of 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene?
2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene has a molecular weight of 346.51 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-(2,2,3-trimethylhept-4-en-3-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 130178641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).