3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene

C30H42F2 — CID 139862654

IUPAC3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene
SMILESC=CCCC1(C2CCC(CCC3CCC(CC)CC3)CC2)C=c2ccccc2=C(F)C1F
InChIInChI=1S/C30H42F2/c1-3-5-20-30(21-25-8-6-7-9-27(25)28(31)29(30)32)26-18-16-24(17-19-26)15-14-23-12-10-22(4-2)11-13-23/h3,6-9,21-24,26,29H,1,4-5,10-20H2,2H3
InChIKeyVDLKXFNRGCRWPE-UHFFFAOYSA-N
MW440.66 g/mol
LogP7.65
Rot. Bonds8

About 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene

3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene (PubChem CID 139862654) has the molecular formula C30H42F2 and a molecular weight of 440.66 g/mol. Its IUPAC name is 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene.

Molecular Properties

Compound Name3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene
PubChem CID139862654
Molecular FormulaC30H42F2
Molecular Weight440.66 g/mol
Exact Mass440.33
IUPAC Name3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene
SMILESC=CCCC1(C2CCC(CCC3CCC(CC)CC3)CC2)C=c2ccccc2=C(F)C1F
InChIInChI=1S/C30H42F2/c1-3-5-20-30(21-25-8-6-7-9-27(25)28(31)29(30)32)26-18-16-24(17-19-26)15-14-23-12-10-22(4-2)11-13-23/h3,6-9,21-24,26,29H,1,4-5,10-20H2,2H3
InChIKeyVDLKXFNRGCRWPE-UHFFFAOYSA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene with MolForge

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Related Compounds

3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene
CID 139861711
3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene
CID 139863522
3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
CID 139861316
3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
CID 139861992
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
CID 53487174
1-[4-ethyl-1-(2-fluorophenyl)cyclohexyl]-2-fluorobenzene
CID 22420584
6-ethenyl-2-[2-(4-ethylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849308
1-[4-chloro-4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]-2-fluorobenzene
CID 174383319
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
1-ethyl-4-[2-[4-(prop-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane
CID 19899765
2-(4-pent-4-enylcyclohexyl)ethylbenzene
CID 56624486
4-(4-but-3-enylphenyl)-1-(4-ethylcyclohexyl)-2-fluorobenzene
CID 139749384

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene?
The IUPAC name of 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene (CID 139862654) is 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene.
What is the SMILES notation for 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene?
The canonical SMILES for 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene is C=CCCC1(C2CCC(CCC3CCC(CC)CC3)CC2)C=c2ccccc2=C(F)C1F.
What is the InChIKey of 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene?
The InChIKey is VDLKXFNRGCRWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2/c1-3-5-20-30(21-25-8-6-7-9-27(25)28(31)29(30)32)26-18-16-24(17-19-26)15-14-23-12-10-22(4-2)11-13-23/h3,6-9,21-24,26,29H,1,4-5,10-20H2,2H3.
What are the key properties of 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene?
3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene has a molecular weight of 440.66 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene is sourced from PubChem (CID 139862654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).