1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane

C19H28 — CID 162754707

IUPAC1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane
SMILESC#C/C=C\C(=C/C)C12CC(C)CC(CC(C)(C)C1)C2
InChIInChI=1S/C19H28/c1-6-8-9-17(7-2)19-11-15(3)10-16(13-19)12-18(4,5)14-19/h1,7-9,15-16H,10-14H2,2-5H3/b9-8-,17-7+
InChIKeyOXHILQPIRIEMIF-XREYBLJHSA-N
MW256.43 g/mol
LogP5.36
Rot. Bonds2

About 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane

1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane (PubChem CID 162754707) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane
PubChem CID162754707
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Name1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane
SMILESC#C/C=C\C(=C/C)C12CC(C)CC(CC(C)(C)C1)C2
InChIInChI=1S/C19H28/c1-6-8-9-17(7-2)19-11-15(3)10-16(13-19)12-18(4,5)14-19/h1,7-9,15-16H,10-14H2,2-5H3/b9-8-,17-7+
InChIKeyOXHILQPIRIEMIF-XREYBLJHSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,3,7-trimethylbicyclo[3.3.1]nonan-1-amine
CID 146861347
(3-methyl-1-adamantyl)-(4-methylcyclohexyl)methanone
CID 114975070
3-methylbicyclo[3.1.1]heptan-1-ol
CID 67034776
(3Z,5E)-5-[3-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-1-adamantyl]hepta-1,3,5-trien-2-ol
CID 142266380
4,6,6-trimethyloxepane-2-carbaldehyde
CID 174486821
benzene;1,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxylic acid
CID 142519937
1-tert-butyl-3,7-dimethylbicyclo[3.3.1]nonan-3-ol
CID 91108760
3-aminoadamantane-1-carboxamide
CID 67083536
3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine
CID 170605950
(1R,5R,6S)-1,3,3-trimethylbicyclo[3.1.0]hexane-6-carbaldehyde
CID 100930208
[3-(aziridin-2-yl)-3,5-dimethylcyclohexyl] (Z)-but-2-enoate
CID 163939821
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane (CID 162754707) is 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane is C#C/C=C\C(=C/C)C12CC(C)CC(CC(C)(C)C1)C2.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane?
The InChIKey is OXHILQPIRIEMIF-XREYBLJHSA-N. The full InChI is InChI=1S/C19H28/c1-6-8-9-17(7-2)19-11-15(3)10-16(13-19)12-18(4,5)14-19/h1,7-9,15-16H,10-14H2,2-5H3/b9-8-,17-7+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane?
1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane has a molecular weight of 256.43 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-3,3,7-trimethylbicyclo[3.3.1]nonane is sourced from PubChem (CID 162754707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).