ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene

C17H30 — CID 142271959

IUPACethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene
SMILESC=C(C)/C=C/C1=C(C)C(C)CCC1(C)C.CC
InChIInChI=1S/C15H24.C2H6/c1-11(2)7-8-14-13(4)12(3)9-10-15(14,5)6;1-2/h7-8,12H,1,9-10H2,2-6H3;1-2H3/b8-7+;
InChIKeyHTWPBLBQSUMDGG-USRGLUTNSA-N
MW234.43 g/mol
LogP5.92
Rot. Bonds2

About ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene

ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene (PubChem CID 142271959) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene.

Molecular Properties

Compound Nameethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene
PubChem CID142271959
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Nameethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene
SMILESC=C(C)/C=C/C1=C(C)C(C)CCC1(C)C.CC
InChIInChI=1S/C15H24.C2H6/c1-11(2)7-8-14-13(4)12(3)9-10-15(14,5)6;1-2/h7-8,12H,1,9-10H2,2-6H3;1-2H3/b8-7+;
InChIKeyHTWPBLBQSUMDGG-USRGLUTNSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8E)-N,3,7-trimethyl-9-(2,3,6,6-tetramethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 89078865
3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 66855769
3-[(1E,3E,5E,7E,9E)-11-amino-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 121373952
3-methyl-1-(2,3,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338026
(2Z,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 177476454
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
CID 67089209
(2E,4E,6E)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-methylhepta-2,4,6-trienenitrile
CID 121374047
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CID 145089385
(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
CID 90799403
(1R)-3-[(1E,3E,5Z,7E,9E)-9-hydroxyimino-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10925107
(1R)-3-[(1E,3E,5Z,7E,9Z)-9-hydroxyimino-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10403441

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene?
The IUPAC name of ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene (CID 142271959) is ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene.
What is the SMILES notation for ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene?
The canonical SMILES for ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene is C=C(C)/C=C/C1=C(C)C(C)CCC1(C)C.CC.
What is the InChIKey of ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene?
The InChIKey is HTWPBLBQSUMDGG-USRGLUTNSA-N. The full InChI is InChI=1S/C15H24.C2H6/c1-11(2)7-8-14-13(4)12(3)9-10-15(14,5)6;1-2/h7-8,12H,1,9-10H2,2-6H3;1-2H3/b8-7+;.
What are the key properties of ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene?
ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene has a molecular weight of 234.43 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,3,6-tetramethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene is sourced from PubChem (CID 142271959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).