(2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid

C18H26O2 — CID 102331593

IUPAC(2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILESC[C@H]1C[C@@H](C)[C@@H]2[C@@H](/C=C/C=C/C(=O)O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C18H26O2/c1-12-10-14(3)18-15(11-12)9-8-13(2)16(18)6-4-5-7-17(19)20/h4-9,12-16,18H,10-11H2,1-3H3,(H,19,20)/b6-4+,7-5+/t12-,13-,14+,15-,16-,18-/m0/s1
InChIKeyDUGGXGNWQZWAAS-RAJPTAFASA-N
MW274.40 g/mol
LogP4.30
Rot. Bonds3

About (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid

(2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid (PubChem CID 102331593) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
PubChem CID102331593
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILESC[C@H]1C[C@@H](C)[C@@H]2[C@@H](/C=C/C=C/C(=O)O)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C18H26O2/c1-12-10-14(3)18-15(11-12)9-8-13(2)16(18)6-4-5-7-17(19)20/h4-9,12-16,18H,10-11H2,1-3H3,(H,19,20)/b6-4+,7-5+/t12-,13-,14+,15-,16-,18-/m0/s1
InChIKeyDUGGXGNWQZWAAS-RAJPTAFASA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid (CID 102331593) is (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid is C[C@H]1C[C@@H](C)[C@@H]2[C@@H](/C=C/C=C/C(=O)O)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The InChIKey is DUGGXGNWQZWAAS-RAJPTAFASA-N. The full InChI is InChI=1S/C18H26O2/c1-12-10-14(3)18-15(11-12)9-8-13(2)16(18)6-4-5-7-17(19)20/h4-9,12-16,18H,10-11H2,1-3H3,(H,19,20)/b6-4+,7-5+/t12-,13-,14+,15-,16-,18-/m0/s1.
What are the key properties of (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid has a molecular weight of 274.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2S,4aR,6S,8R,8aS)-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 102331593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).