3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane

C44H82 — CID 143566698

IUPAC3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane
SMILESC.CC.CC1C=CC(C(C)(C)C)CC1.CCC.CCC(/C=C\CC1C(C)=CCCC1CC(C)C)C1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C27H44.C11H20.C3H8.C2H6.CH4/c1-8-22(23-15-17-25(18-16-23)27(5,6)7)12-10-14-26-21(4)11-9-13-24(26)19-20(2)3;1-9-5-7-10(8-6-9)11(2,3)4;1-3-2;1-2;/h10-12,15,17-18,20,22-24,26H,8-9,13-14,16,19H2,1-7H3;5,7,9-10H,6,8H2,1-4H3;3H2,1-2H3;1-2H3;1H4/b12-10-;;;;
InChIKeyPOXBVISOKMINLF-DWRCFZOHSA-N
MW611.14 g/mol
LogP15.24
Rot. Bonds7

About 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane

3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane (PubChem CID 143566698) has the molecular formula C44H82 and a molecular weight of 611.14 g/mol. Its IUPAC name is 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane.

Molecular Properties

Compound Name3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane
PubChem CID143566698
Molecular FormulaC44H82
Molecular Weight611.14 g/mol
Exact Mass610.64
IUPAC Name3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane
SMILESC.CC.CC1C=CC(C(C)(C)C)CC1.CCC.CCC(/C=C\CC1C(C)=CCCC1CC(C)C)C1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C27H44.C11H20.C3H8.C2H6.CH4/c1-8-22(23-15-17-25(18-16-23)27(5,6)7)12-10-14-26-21(4)11-9-13-24(26)19-20(2)3;1-9-5-7-10(8-6-9)11(2,3)4;1-3-2;1-2;/h10-12,15,17-18,20,22-24,26H,8-9,13-14,16,19H2,1-7H3;5,7,9-10H,6,8H2,1-4H3;3H2,1-2H3;1-2H3;1H4/b12-10-;;;;
InChIKeyPOXBVISOKMINLF-DWRCFZOHSA-N
XLogP15.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.14
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-5-propan-2-ylcyclohexa-1,3-diene
CID 123785324
(1S,2E,6S,7E,9R)-9-(2-hydroxypropan-2-yl)-2,6-dimethylcyclodeca-2,7-dien-1-ol
CID 139591588
1-(2,6-dimethylcyclohex-2-en-1-yl)butan-2-amine
CID 130835898
(5S)-2-(2,4-dimethylpentan-2-yl)-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70946946
2-(4-methylcyclohex-2-en-1-yl)-5-propan-2-ylcyclohexa-1,3-diene
CID 162365229
5-(3,3-dimethylbutan-2-yl)-2-methylcyclohexa-1,3-diene
CID 157406812
1-methyl-5-(2-methylbutyl)cyclopentene
CID 163754546
2-tert-butylcyclopenta-1,3-diene;(1S)-1-methyl-4-[(2S,5Z)-3-methylidene-1-(3-propan-2-ylcyclopentyl)nona-5,8-dien-2-yl]cycloheptane
CID 143683511
4-[3-(4-tert-butylcyclohexa-2,4-dien-1-yl)-2-methylpropyl]-2,6-dimethylmorpholine
CID 78037852
2-[(2E,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol
CID 128964459
2-methyl-5-[2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]propan-2-yl]cyclohexa-1,3-diene
CID 163777121
3-butan-2-yl-5-methylcyclopentene;methane
CID 143604174

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane?
The IUPAC name of 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane (CID 143566698) is 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane.
What is the SMILES notation for 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane?
The canonical SMILES for 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane is C.CC.CC1C=CC(C(C)(C)C)CC1.CCC.CCC(/C=C\CC1C(C)=CCCC1CC(C)C)C1C=CC(C(C)(C)C)=CC1.
What is the InChIKey of 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane?
The InChIKey is POXBVISOKMINLF-DWRCFZOHSA-N. The full InChI is InChI=1S/C27H44.C11H20.C3H8.C2H6.CH4/c1-8-22(23-15-17-25(18-16-23)27(5,6)7)12-10-14-26-21(4)11-9-13-24(26)19-20(2)3;1-9-5-7-10(8-6-9)11(2,3)4;1-3-2;1-2;/h10-12,15,17-18,20,22-24,26H,8-9,13-14,16,19H2,1-7H3;5,7,9-10H,6,8H2,1-4H3;3H2,1-2H3;1-2H3;1H4/b12-10-;;;;.
What are the key properties of 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane?
3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane has a molecular weight of 611.14 g/mol, XLogP of 15.24, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methylcyclohexene;2-tert-butyl-5-[(Z)-6-[2-methyl-6-(2-methylpropyl)cyclohex-2-en-1-yl]hex-4-en-3-yl]cyclohexa-1,3-diene;ethane;methane;propane is sourced from PubChem (CID 143566698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).