3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

C29H43FO2 — CID 72830887

IUPAC3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
SMILESC=C1C(=CC=C2CCCC3(C)C(C(C)CC=CC(O)(CC)CC)=CCC23)CC(O)CC1F
InChIInChI=1S/C29H43FO2/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(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3
InChIKeyLRLWXBHFPGSUOX-UHFFFAOYSA-N
MW442.66 g/mol
LogP7.16
Rot. Bonds7

About 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol (PubChem CID 72830887) has the molecular formula C29H43FO2 and a molecular weight of 442.66 g/mol. Its IUPAC name is 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
PubChem CID72830887
Molecular FormulaC29H43FO2
Molecular Weight442.66 g/mol
Exact Mass442.32
IUPAC Name3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
SMILESC=C1C(=CC=C2CCCC3(C)C(C(C)CC=CC(O)(CC)CC)=CCC23)CC(O)CC1F
InChIInChI=1S/C29H43FO2/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(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3
InChIKeyLRLWXBHFPGSUOX-UHFFFAOYSA-N
XLogP7.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?
The IUPAC name of 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol (CID 72830887) is 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol.
What is the SMILES notation for 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?
The canonical SMILES for 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol is C=C1C(=CC=C2CCCC3(C)C(C(C)CC=CC(O)(CC)CC)=CCC23)CC(O)CC1F.
What is the InChIKey of 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?
The InChIKey is LRLWXBHFPGSUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FO2/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(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3.
What are the key properties of 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol?
3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol has a molecular weight of 442.66 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(6-ethyl-6-hydroxyoct-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 72830887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).