7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol

C28H40F2O — CID 123811212

IUPAC7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol
SMILESC=C1C(=CC=C2CCCC3(C)C(CCC=CC(O)(CC)CC)=CCC23)CC(F)CC1F
InChIInChI=1S/C28H40F2O/c1-5-28(31,6-2)17-8-7-11-23-14-15-25-21(10-9-16-27(23,25)4)12-13-22-18-24(29)19-26(30)20(22)3/h8,12-14,17,24-26,31H,3,5-7,9-11,15-16,18-19H2,1-2,4H3
InChIKeyAAOZUJJKPJPBTP-UHFFFAOYSA-N
MW430.62 g/mol
LogP7.89
Rot. Bonds7

About 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol

7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol (PubChem CID 123811212) has the molecular formula C28H40F2O and a molecular weight of 430.62 g/mol. Its IUPAC name is 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol.

Molecular Properties

Compound Name7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol
PubChem CID123811212
Molecular FormulaC28H40F2O
Molecular Weight430.62 g/mol
Exact Mass430.30
IUPAC Name7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol
SMILESC=C1C(=CC=C2CCCC3(C)C(CCC=CC(O)(CC)CC)=CCC23)CC(F)CC1F
InChIInChI=1S/C28H40F2O/c1-5-28(31,6-2)17-8-7-11-23-14-15-25-21(10-9-16-27(23,25)4)12-13-22-18-24(29)19-26(30)20(22)3/h8,12-14,17,24-26,31H,3,5-7,9-11,15-16,18-19H2,1-2,4H3
InChIKeyAAOZUJJKPJPBTP-UHFFFAOYSA-N
XLogP7.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol?
The IUPAC name of 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol (CID 123811212) is 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol.
What is the SMILES notation for 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol?
The canonical SMILES for 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol is C=C1C(=CC=C2CCCC3(C)C(CCC=CC(O)(CC)CC)=CCC23)CC(F)CC1F.
What is the InChIKey of 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol?
The InChIKey is AAOZUJJKPJPBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O/c1-5-28(31,6-2)17-8-7-11-23-14-15-25-21(10-9-16-27(23,25)4)12-13-22-18-24(29)19-26(30)20(22)3/h8,12-14,17,24-26,31H,3,5-7,9-11,15-16,18-19H2,1-2,4H3.
What are the key properties of 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol?
7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol has a molecular weight of 430.62 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol is sourced from PubChem (CID 123811212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).