butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide

C20H36Al- — CID 16689709

IUPACbutyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide
SMILESCCCC[Al-](C)(C)/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H21.C4H9.2CH3.Al/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5;1-3-4-2;;;/h1,8-9H,6-7,10H2,2-5H3;1,3-4H2,2H3;2*1H3;/q;;;;-1/b9-8+,11-1?;;;;
InChIKeyHFWPQYFMLSGRHD-KBHCREOESA-N
MW303.49 g/mol
LogP7.06
Rot. Bonds6

About butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide

butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide (PubChem CID 16689709) has the molecular formula C20H36Al- and a molecular weight of 303.49 g/mol. Its IUPAC name is butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide.

Molecular Properties

Compound Namebutyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide
PubChem CID16689709
Molecular FormulaC20H36Al-
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Namebutyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide
SMILESCCCC[Al-](C)(C)/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H21.C4H9.2CH3.Al/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5;1-3-4-2;;;/h1,8-9H,6-7,10H2,2-5H3;1,3-4H2,2H3;2*1H3;/q;;;;-1/b9-8+,11-1?;;;;
InChIKeyHFWPQYFMLSGRHD-KBHCREOESA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide with MolForge

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Related Compounds

(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
1,3,3-trimethyl-2-[(1E,3E,6E)-3-methylocta-1,3,6-trienyl]cyclohexene
CID 91512898
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 90476788
butyl-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]azanium
CID 102093657
2-[(1E,3E)-5-methoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 10331613
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
CID 72773164
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide?
The IUPAC name of butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide (CID 16689709) is butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide.
What is the SMILES notation for butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide?
The canonical SMILES for butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide is CCCC[Al-](C)(C)/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide?
The InChIKey is HFWPQYFMLSGRHD-KBHCREOESA-N. The full InChI is InChI=1S/C14H21.C4H9.2CH3.Al/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5;1-3-4-2;;;/h1,8-9H,6-7,10H2,2-5H3;1,3-4H2,2H3;2*1H3;/q;;;;-1/b9-8+,11-1?;;;;.
What are the key properties of butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide?
butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide has a molecular weight of 303.49 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]alumanuide is sourced from PubChem (CID 16689709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).