2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione

C58H92O3 — CID 90025586

IUPAC2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione
SMILESCC(C)=CCCC1(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C(CC=C(C)C)(OC(CC=C(C)C)(CC=C(C)C)CC=C(C)C)C(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C58H92O3/c1-42(2)22-21-32-55(36-26-46(9)10)52(59)57(39-29-49(15)16,40-30-50(17)18)58(41-31-51(19)20,53(60)56(55,37-27-47(11)12)38-28-48(13)14)61-54(33-23-43(3)4,34-24-44(5)6)35-25-45(7)8/h22-31H,21,32-41H2,1-20H3
InChIKeyNJZSPEOAONQBSS-UHFFFAOYSA-N
MW837.37 g/mol
LogP17.54
Rot. Bonds23

About 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione

2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione (PubChem CID 90025586) has the molecular formula C58H92O3 and a molecular weight of 837.37 g/mol. Its IUPAC name is 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione.

Molecular Properties

Compound Name2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione
PubChem CID90025586
Molecular FormulaC58H92O3
Molecular Weight837.37 g/mol
Exact Mass836.70
IUPAC Name2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione
SMILESCC(C)=CCCC1(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C(CC=C(C)C)(OC(CC=C(C)C)(CC=C(C)C)CC=C(C)C)C(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C58H92O3/c1-42(2)22-21-32-55(36-26-46(9)10)52(59)57(39-29-49(15)16,40-30-50(17)18)58(41-31-51(19)20,53(60)56(55,37-27-47(11)12)38-28-48(13)14)61-54(33-23-43(3)4,34-24-44(5)6)35-25-45(7)8/h22-31H,21,32-41H2,1-20H3
InChIKeyNJZSPEOAONQBSS-UHFFFAOYSA-N
XLogP17.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.37
LogP ≤ 517.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione?
The IUPAC name of 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione (CID 90025586) is 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione.
What is the SMILES notation for 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione?
The canonical SMILES for 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione is CC(C)=CCCC1(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C(CC=C(C)C)(OC(CC=C(C)C)(CC=C(C)C)CC=C(C)C)C(=O)C1(CC=C(C)C)CC=C(C)C.
What is the InChIKey of 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione?
The InChIKey is NJZSPEOAONQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H92O3/c1-42(2)22-21-32-55(36-26-46(9)10)52(59)57(39-29-49(15)16,40-30-50(17)18)58(41-31-51(19)20,53(60)56(55,37-27-47(11)12)38-28-48(13)14)61-54(33-23-43(3)4,34-24-44(5)6)35-25-45(7)8/h22-31H,21,32-41H2,1-20H3.
What are the key properties of 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione?
2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione has a molecular weight of 837.37 g/mol, XLogP of 17.54, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione is sourced from PubChem (CID 90025586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).