(2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

C14H22O2 — CID 70542353

IUPAC(2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESC=CCC1CCC2C[C@H](C(=O)O)CC[C@@H]2C1
InChIInChI=1S/C14H22O2/c1-2-3-10-4-5-12-9-13(14(15)16)7-6-11(12)8-10/h2,10-13H,1,3-9H2,(H,15,16)/t10?,11-,12?,13-/m1/s1
InChIKeyCRHQWVKWRFTSOT-POOIEITISA-N
MW222.33 g/mol
LogP3.48
Rot. Bonds3

About (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid

(2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (PubChem CID 70542353) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
PubChem CID70542353
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
SMILESC=CCC1CCC2C[C@H](C(=O)O)CC[C@@H]2C1
InChIInChI=1S/C14H22O2/c1-2-3-10-4-5-12-9-13(14(15)16)7-6-11(12)8-10/h2,10-13H,1,3-9H2,(H,15,16)/t10?,11-,12?,13-/m1/s1
InChIKeyCRHQWVKWRFTSOT-POOIEITISA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The IUPAC name of (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid (CID 70542353) is (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is C=CCC1CCC2C[C@H](C(=O)O)CC[C@@H]2C1.
What is the InChIKey of (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
The InChIKey is CRHQWVKWRFTSOT-POOIEITISA-N. The full InChI is InChI=1S/C14H22O2/c1-2-3-10-4-5-12-9-13(14(15)16)7-6-11(12)8-10/h2,10-13H,1,3-9H2,(H,15,16)/t10?,11-,12?,13-/m1/s1.
What are the key properties of (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid?
(2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR)-6-prop-2-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 70542353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).