2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene

C26H42O2 — CID 101081673

IUPAC2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
SMILESCO[C@H]1C(C)=C(C(C)(C)C)/C(=C/C(C)=C/CC2=C(C)CCCC2(C)C)[C@@H]1OC
InChIInChI=1S/C26H42O2/c1-17(13-14-21-18(2)12-11-15-26(21,7)8)16-20-22(25(4,5)6)19(3)23(27-9)24(20)28-10/h13,16,23-24H,11-12,14-15H2,1-10H3/b17-13+,20-16-/t23-,24-/m0/s1
InChIKeyRMHUIJCQGPLOOB-WTJOMWEYSA-N
MW386.62 g/mol
LogP7.18
Rot. Bonds5

About 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene

2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene (PubChem CID 101081673) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
PubChem CID101081673
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
SMILESCO[C@H]1C(C)=C(C(C)(C)C)/C(=C/C(C)=C/CC2=C(C)CCCC2(C)C)[C@@H]1OC
InChIInChI=1S/C26H42O2/c1-17(13-14-21-18(2)12-11-15-26(21,7)8)16-20-22(25(4,5)6)19(3)23(27-9)24(20)28-10/h13,16,23-24H,11-12,14-15H2,1-10H3/b17-13+,20-16-/t23-,24-/m0/s1
InChIKeyRMHUIJCQGPLOOB-WTJOMWEYSA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene
CID 12150575
2-[(E)-3,4-dimethoxy-3-methylpent-1-enyl]-1,3,3-trimethylcyclohexene
CID 164676644
(4aS,5Z,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 101081666
(4aR,5E,7aS)-6-tert-butyl-5-ethylidene-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 101081669
(1S,4Z,5S)-3-tert-butyl-5-methoxy-2-methyl-4-[(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-enylidene]cyclopent-2-en-1-ol
CID 101081672
(4aS,5E,7aR)-5-[(E)-but-2-enylidene]-6-tert-butyl-7-methyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxine
CID 102331249
1-(3,7-Dimethylnonyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
CID 59229232
1-(3,7-Dimethyloct-6-enyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene
CID 59229247
5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene
CID 59229278
5-butoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-7-enyl]cyclohexa-1,3-diene
CID 59229279
5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
CID 59229346
5-ethoxy-1,6-dimethyl-4-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
CID 59229347

Frequently Asked Questions

What is the IUPAC name of 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene (CID 101081673) is 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene is CO[C@H]1C(C)=C(C(C)(C)C)/C(=C/C(C)=C/CC2=C(C)CCCC2(C)C)[C@@H]1OC.
What is the InChIKey of 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene?
The InChIKey is RMHUIJCQGPLOOB-WTJOMWEYSA-N. The full InChI is InChI=1S/C26H42O2/c1-17(13-14-21-18(2)12-11-15-26(21,7)8)16-20-22(25(4,5)6)19(3)23(27-9)24(20)28-10/h13,16,23-24H,11-12,14-15H2,1-10H3/b17-13+,20-16-/t23-,24-/m0/s1.
What are the key properties of 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene?
2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene has a molecular weight of 386.62 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4Z)-4-[(4S,5S)-2-tert-butyl-4,5-dimethoxy-3-methylcyclopent-2-en-1-ylidene]-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 101081673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).