2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane

C25H42O2 — CID 134970831

IUPAC2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane
SMILESC/C(=C\COC1CCCCO1)CC[C@]1(C)C2=CCCC(C)(C)[C@H]2CCC1C
InChIInChI=1S/C25H42O2/c1-19(14-18-27-23-10-6-7-17-26-23)13-16-25(5)20(2)11-12-21-22(25)9-8-15-24(21,3)4/h9,14,20-21,23H,6-8,10-13,15-18H2,1-5H3/b19-14+/t20?,21-,23?,25-/m0/s1
InChIKeyZYLDWOSDDMYRGO-HCYPIQRESA-N
MW374.61 g/mol
LogP7.05
Rot. Bonds6

About 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane

2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane (PubChem CID 134970831) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane
PubChem CID134970831
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane
SMILESC/C(=C\COC1CCCCO1)CC[C@]1(C)C2=CCCC(C)(C)[C@H]2CCC1C
InChIInChI=1S/C25H42O2/c1-19(14-18-27-23-10-6-7-17-26-23)13-16-25(5)20(2)11-12-21-22(25)9-8-15-24(21,3)4/h9,14,20-21,23H,6-8,10-13,15-18H2,1-5H3/b19-14+/t20?,21-,23?,25-/m0/s1
InChIKeyZYLDWOSDDMYRGO-HCYPIQRESA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane with MolForge

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Related Compounds

3-[2-(1,2,4a,5-Tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethylidene]-2,5-dimethoxyoxolane
CID 163026373
2-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylene-cyclohexyl]-3,7-dimethyl-nona-2,6-dienoxy]tetrahydropyran
CID 12116739
2-[(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylene-cyclohexyl]-3,7-dimethyl-nona-2,6-dienoxy]tetrahydropyran
CID 12116540
2-[(2E,6E)-9-cyclohexyl-3,7-dimethyl-nona-2,6-dienoxy]tetrahydropyran
CID 12116735
2-[(2E)-2-(3,3-dimethylcyclohexylidene)ethoxy]oxane
CID 14462325
2-[(2Z)-2-(3,3-dimethylcyclohexylidene)ethoxy]oxane
CID 14462326
(6S)-2-[[(2S,4aR)-4a-methyl-5-[2-(1-methylcyclopentyl)ethyl]-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy]-6-methyloxane
CID 71176508
(6S)-2-[[(2S,4aR,7S)-7-butyl-4a,7-dimethyl-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthren-2-yl]oxy]-6-methyloxane
CID 71176563
2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane
CID 10739044
2-[(2E,6E,11S)-3,7,11,15-tetramethylhexadeca-2,6,14-trienoxy]oxane
CID 11014292
2-[2-[(1R,2R,4aS,5R)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethoxy]oxane
CID 11176740
[(1R,4aS,8aS)-5,5,8a-trimethyl-1-[(E)-3-methyl-5-(oxan-2-yloxy)pent-3-enyl]-1,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 21729875

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane?
The IUPAC name of 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane (CID 134970831) is 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane is C/C(=C\COC1CCCCO1)CC[C@]1(C)C2=CCCC(C)(C)[C@H]2CCC1C.
What is the InChIKey of 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane?
The InChIKey is ZYLDWOSDDMYRGO-HCYPIQRESA-N. The full InChI is InChI=1S/C25H42O2/c1-19(14-18-27-23-10-6-7-17-26-23)13-16-25(5)20(2)11-12-21-22(25)9-8-15-24(21,3)4/h9,14,20-21,23H,6-8,10-13,15-18H2,1-5H3/b19-14+/t20?,21-,23?,25-/m0/s1.
What are the key properties of 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane?
2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane has a molecular weight of 374.61 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-[(1S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]oxane is sourced from PubChem (CID 134970831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).