(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene

C17H30 — CID 57219615

IUPAC(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=CC[C@H]1[C@@H](C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C17H30/c1-6-8-14-13(2)9-10-15-16(3,4)11-7-12-17(14,15)5/h6,13-15H,1,7-12H2,2-5H3/t13-,14-,15?,17+/m0/s1
InChIKeyMJPAHYSOWNPDKH-IAPOVROPSA-N
MW234.43 g/mol
LogP5.44
Rot. Bonds2

About (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene

(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 57219615) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID57219615
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=CC[C@H]1[C@@H](C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C17H30/c1-6-8-14-13(2)9-10-15-16(3,4)11-7-12-17(14,15)5/h6,13-15H,1,7-12H2,2-5H3/t13-,14-,15?,17+/m0/s1
InChIKeyMJPAHYSOWNPDKH-IAPOVROPSA-N
XLogP5.44
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 ≤ 55.44
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

(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-2-enyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 145155251
(3S)-5-[(1R,2S,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91753171
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
(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
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
(1S,2S,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carbaldehyde
CID 14106834
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
CID 175247701
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 141410333
(1S,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 10955280
(1S,2R,4aS,8aR)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 101048550

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene (CID 57219615) is (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene is C=CC[C@H]1[C@@H](C)CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is MJPAHYSOWNPDKH-IAPOVROPSA-N. The full InChI is InChI=1S/C17H30/c1-6-8-14-13(2)9-10-15-16(3,4)11-7-12-17(14,15)5/h6,13-15H,1,7-12H2,2-5H3/t13-,14-,15?,17+/m0/s1.
What are the key properties of (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 234.43 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 57219615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).