(E)-7-[(4E)-4-[(2Z)-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 90121259

IUPAC(E)-7-[(4E)-4-[(2Z)-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=C1/C(=C\C=C2/CCCC3(C)C(CC/C=C/C(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/b17-8+,21-12+,22-13-
InChIKeyAAOZUJJKPJPBTP-SHKILCSESA-N
MW430.62 g/mol
LogP7.89
Rot. Bonds7

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

(E)-7-[(4E)-4-[(2Z)-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 90121259) has the molecular formula C28H40F2O and a molecular weight of 430.62 g/mol. Its IUPAC name is (E)-7-[(4E)-4-[(2Z)-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 Name(E)-7-[(4E)-4-[(2Z)-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 CID90121259
Molecular FormulaC28H40F2O
Molecular Weight430.62 g/mol
Exact Mass430.30
IUPAC Name(E)-7-[(4E)-4-[(2Z)-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=C1/C(=C\C=C2/CCCC3(C)C(CC/C=C/C(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/b17-8+,21-12+,22-13-
InChIKeyAAOZUJJKPJPBTP-SHKILCSESA-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 (E)-7-[(4E)-4-[(2Z)-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 (E)-7-[(4E)-4-[(2Z)-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 90121259) is (E)-7-[(4E)-4-[(2Z)-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 (E)-7-[(4E)-4-[(2Z)-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 (E)-7-[(4E)-4-[(2Z)-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=C1/C(=C\C=C2/CCCC3(C)C(CC/C=C/C(O)(CC)CC)=CCC23)CC(F)CC1F.
What is the InChIKey of (E)-7-[(4E)-4-[(2Z)-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-SHKILCSESA-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/b17-8+,21-12+,22-13-.
What are the key properties of (E)-7-[(4E)-4-[(2Z)-2-(3,5-difluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethylhept-4-en-3-ol?
(E)-7-[(4E)-4-[(2Z)-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 (E)-7-[(4E)-4-[(2Z)-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 90121259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).