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

C29H42F2O — CID 90121228

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-ethyloct-4-en-3-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(O)(CC)CC)=CCC23)CC(F)CC1F
InChIInChI=1S/C29H42F2O/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-
InChIKeyLCTWMDPEWQEANZ-YIURIGEXSA-N
MW444.65 g/mol
LogP8.14
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-ethyloct-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-ethyloct-4-en-3-ol (PubChem CID 90121228) has the molecular formula C29H42F2O and a molecular weight of 444.65 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-ethyloct-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-ethyloct-4-en-3-ol
PubChem CID90121228
Molecular FormulaC29H42F2O
Molecular Weight444.65 g/mol
Exact Mass444.32
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-ethyloct-4-en-3-ol
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(O)(CC)CC)=CCC23)CC(F)CC1F
InChIInChI=1S/C29H42F2O/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-
InChIKeyLCTWMDPEWQEANZ-YIURIGEXSA-N
XLogP8.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 58.14
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-ethyloct-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-ethyloct-4-en-3-ol (CID 90121228) 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-ethyloct-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-ethyloct-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-ethyloct-4-en-3-ol is C=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/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-ethyloct-4-en-3-ol?
The InChIKey is LCTWMDPEWQEANZ-YIURIGEXSA-N. The full InChI is InChI=1S/C29H42F2O/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-.
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-ethyloct-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-ethyloct-4-en-3-ol has a molecular weight of 444.65 g/mol, XLogP of 8.14, 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-ethyloct-4-en-3-ol is sourced from PubChem (CID 90121228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).