1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene

C18H28 — CID 134897750

IUPAC1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene
SMILESC#CCC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H28/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h1,10H,7-9,11-14H2,2-5H3/b15-10+
InChIKeyYIPZDKJVRDQPPK-XNTDXEJSSA-N
MW244.42 g/mol
LogP5.65
Rot. Bonds5

About 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene

1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene (PubChem CID 134897750) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene
PubChem CID134897750
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene
SMILESC#CCC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H28/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h1,10H,7-9,11-14H2,2-5H3/b15-10+
InChIKeyYIPZDKJVRDQPPK-XNTDXEJSSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexene, 1-(1,1-dimethylethyl)-
CID 137926
Isobazzanene
CID 14830703
1,5,8,8-Tetramethylcycloundeca-1,5-diene
CID 71318205
(3E,7E)-dolathalia-3,7,11-triene
CID 129320436
(4aS,9aR)-7-ethynyl-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulene
CID 118730783
(1S,5S)-8-ethynyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene
CID 118730784
(1E,5E)-1,5,8,8-tetramethylcycloundeca-1,5-diene
CID 91998567
1-(2,2-Dimethylpropyl)cyclohexene
CID 14949650
(E)-2,2-dimethyl-4,5,5-tripropylundec-3-ene
CID 14195732
2-But-3-ynyl-1,3,3-trimethylcyclohexene
CID 10997585
4-Tert-butyl-1-hex-1-ynylcyclohexene
CID 11367976
4,4-Dibutyl-1-methylcyclohexene
CID 134980287

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene (CID 134897750) is 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene is C#CCC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene?
The InChIKey is YIPZDKJVRDQPPK-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H28/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h1,10H,7-9,11-14H2,2-5H3/b15-10+.
What are the key properties of 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene?
1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene has a molecular weight of 244.42 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(E)-3-methyloct-3-en-7-ynyl]cyclohexene is sourced from PubChem (CID 134897750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).