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

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

(E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol (PubChem CID 143086895) has the molecular formula C29H43FO and a molecular weight of 426.66 g/mol. Its IUPAC name is (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol.

Molecular Properties

Compound Name	(E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol
PubChem CID	143086895
Molecular Formula	C29H43FO
Molecular Weight	426.66 g/mol
Exact Mass	426.33
IUPAC Name	(E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol
SMILES	C=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(O)(CC)CC)=CCC23)CCCC1F
InChI	InChI=1S/C29H43FO/c1-6-29(31,7-2)20-9-11-21(3)25-17-18-26-24(13-10-19-28(25,26)5)16-15-23-12-8-14-27(30)22(23)4/h9,15-17,20-21,26-27,31H,4,6-8,10-14,18-19H2,1-3,5H3/b20-9+,23-15-,24-16+
InChIKey	JRGIQIQCFHFMPD-DUVPQCOFSA-N
XLogP	8.19
TPSA	20.23 Å²
H-Bond Donors	1
H-Bond Acceptors	1
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.66
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol?

The IUPAC name of (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol (CID 143086895) is (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol.

What is the SMILES notation for (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol?

The canonical SMILES for (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol is C=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(O)(CC)CC)=CCC23)CCCC1F.

What is the InChIKey of (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol?

The InChIKey is JRGIQIQCFHFMPD-DUVPQCOFSA-N. The full InChI is InChI=1S/C29H43FO/c1-6-29(31,7-2)20-9-11-21(3)25-17-18-26-24(13-10-19-28(25,26)5)16-15-23-12-8-14-27(30)22(23)4/h9,15-17,20-21,26-27,31H,4,6-8,10-14,18-19H2,1-3,5H3/b20-9+,23-15-,24-16+.

What are the key properties of (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol?

(E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol has a molecular weight of 426.66 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-ethyl-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]oct-4-en-3-ol is sourced from PubChem (CID 143086895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).