5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene

C18H30 — CID 144982614

IUPAC5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=C/C=C/CC1CCCC2C(C)(C)CCCC12C
InChIInChI=1S/C18H30/c1-5-6-7-10-15-11-8-12-16-17(2,3)13-9-14-18(15,16)4/h5-7,15-16H,1,8-14H2,2-4H3/b7-6+
InChIKeyMAPXYRRJBYWNDD-VOTSOKGWSA-N
MW246.44 g/mol
LogP5.75
Rot. Bonds3

About 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene

5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 144982614) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID144982614
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=C/C=C/CC1CCCC2C(C)(C)CCCC12C
InChIInChI=1S/C18H30/c1-5-6-7-10-15-11-8-12-16-17(2,3)13-9-14-18(15,16)4/h5-7,15-16H,1,8-14H2,2-4H3/b7-6+
InChIKeyMAPXYRRJBYWNDD-VOTSOKGWSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.75
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

1-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-2-methylpropan-2-ol
CID 57067852
1-(2-ethoxyethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 134427704
dimethyl 2-[2-(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)ethylidene]butanedioate
CID 123534338
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 57219615
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
(1R,2S,3S,4aS,4bS,8aS,10aS)-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1-prop-2-enyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-3-ol
CID 102471984
1,1-dimethyl-2-(2-methylprop-2-enyl)cyclopentane
CID 123815942
(5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methanamine;1-pyridin-3-ylethenamine
CID 144667464
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
(1S,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 124561700
6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 140589212

Frequently Asked Questions

What is the IUPAC name of 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene (CID 144982614) is 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene is C=C/C=C/CC1CCCC2C(C)(C)CCCC12C.
What is the InChIKey of 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is MAPXYRRJBYWNDD-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H30/c1-5-6-7-10-15-11-8-12-16-17(2,3)13-9-14-18(15,16)4/h5-7,15-16H,1,8-14H2,2-4H3/b7-6+.
What are the key properties of 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene?
5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 246.44 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8a-trimethyl-1-[(2E)-penta-2,4-dienyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 144982614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).