(3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid

C17H24O3 — CID 130312777

IUPAC(3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESC=C(C)C(=C)OC1[C@H](C)C2CC1(C(=O)O)CC2C(=C)C
InChIInChI=1S/C17H24O3/c1-9(2)12(6)20-15-11(5)14-8-17(15,16(18)19)7-13(14)10(3)4/h11,13-15H,1,3,6-8H2,2,4-5H3,(H,18,19)/t11-,13?,14?,15?,17?/m1/s1
InChIKeyWUAKTVYRMAALBJ-AVULXXCZSA-N
MW276.38 g/mol
LogP3.78
Rot. Bonds5

About (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid

(3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 130312777) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID130312777
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid
SMILESC=C(C)C(=C)OC1[C@H](C)C2CC1(C(=O)O)CC2C(=C)C
InChIInChI=1S/C17H24O3/c1-9(2)12(6)20-15-11(5)14-8-17(15,16(18)19)7-13(14)10(3)4/h11,13-15H,1,3,6-8H2,2,4-5H3,(H,18,19)/t11-,13?,14?,15?,17?/m1/s1
InChIKeyWUAKTVYRMAALBJ-AVULXXCZSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid (CID 130312777) is (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid is C=C(C)C(=C)OC1[C@H](C)C2CC1(C(=O)O)CC2C(=C)C.
What is the InChIKey of (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is WUAKTVYRMAALBJ-AVULXXCZSA-N. The full InChI is InChI=1S/C17H24O3/c1-9(2)12(6)20-15-11(5)14-8-17(15,16(18)19)7-13(14)10(3)4/h11,13-15H,1,3,6-8H2,2,4-5H3,(H,18,19)/t11-,13?,14?,15?,17?/m1/s1.
What are the key properties of (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid?
(3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 130312777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).