(1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid

C20H30O2 — CID 155548783

IUPAC(1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESC=C/C(C)=C/C[C@H]1C(C)=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
InChIInChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8-9,16-17H,1,7,10-13H2,2-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20+/m0/s1
InChIKeySKEMYAAMDHTYBL-ONIUZDBUSA-N
MW302.46 g/mol
LogP5.37
Rot. Bonds4

About (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid

(1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 155548783) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID155548783
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESC=C/C(C)=C/C[C@H]1C(C)=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O
InChIInChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8-9,16-17H,1,7,10-13H2,2-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20+/m0/s1
InChIKeySKEMYAAMDHTYBL-ONIUZDBUSA-N
XLogP5.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid (CID 155548783) is (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid is C=C/C(C)=C/C[C@H]1C(C)=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O.
What is the InChIKey of (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is SKEMYAAMDHTYBL-ONIUZDBUSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8-9,16-17H,1,7,10-13H2,2-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20+/m0/s1.
What are the key properties of (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid?
(1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 155548783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).