5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene

C13H20 — CID 101316650

IUPAC5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene
SMILESCC(C)C1C=CCC2CCCC=C21
InChIInChI=1S/C13H20/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12/h5,8-12H,3-4,6-7H2,1-2H3
InChIKeyLYEDSMALSCMWOI-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.94
Rot. Bonds1

About 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene

5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene (PubChem CID 101316650) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene.

Molecular Properties

Compound Name5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene
PubChem CID101316650
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene
SMILESCC(C)C1C=CCC2CCCC=C21
InChIInChI=1S/C13H20/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12/h5,8-12H,3-4,6-7H2,1-2H3
InChIKeyLYEDSMALSCMWOI-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene
CID 134357155
(1R)-1-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 100929671
1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one
CID 67925640
2-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 101316701
(1S)-2,3,3a,4,5,6-hexahydro-1H-inden-1-amine
CID 150690711
[3,5-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]cyclohexane
CID 10955440
(4aS,6S,6aR,10bS)-6-propan-2-yl-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromene
CID 11872593
(4aR,6S,6aR,10bR)-6-propan-2-yl-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromene
CID 25422395
(4aR,6R,6aR,10bR)-6-propan-2-yl-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromene
CID 25422397
1-cyclohexyl-6-cyclopenta-1,3-dien-1-ylcyclohexene
CID 90750865
(4aS,6R,6aS,10bS)-6-propan-2-yl-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromene
CID 11872594
7-propan-2-yl-2,3,3a,4-tetrahydro-1H-indene
CID 139711822

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene?
The IUPAC name of 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene (CID 101316650) is 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene.
What is the SMILES notation for 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene?
The canonical SMILES for 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene is CC(C)C1C=CCC2CCCC=C21.
What is the InChIKey of 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene?
The InChIKey is LYEDSMALSCMWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12/h5,8-12H,3-4,6-7H2,1-2H3.
What are the key properties of 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene?
5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene has a molecular weight of 176.30 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,2,3,5,8,8a-hexahydronaphthalene is sourced from PubChem (CID 101316650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).