(2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate

C15H21O2- — CID 146672906

IUPAC(2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate
SMILESCC1=CC[C@@H]2/C(=C(\C)C(=O)[O-])CC[C@@]2(C)CC1
InChIInChI=1S/C15H22O2/c1-10-4-5-13-12(11(2)14(16)17)7-9-15(13,3)8-6-10/h4,13H,5-9H2,1-3H3,(H,16,17)/p-1/b12-11+/t13-,15-/m1/s1
InChIKeyKFDDUAXEWGCSIT-QXFGWPSGSA-M
MW233.33 g/mol
LogP2.60
Rot. Bonds1

About (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate

(2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate (PubChem CID 146672906) has the molecular formula C15H21O2- and a molecular weight of 233.33 g/mol. Its IUPAC name is (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate.

Molecular Properties

Compound Name(2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate
PubChem CID146672906
Molecular FormulaC15H21O2-
Molecular Weight233.33 g/mol
Exact Mass233.15
IUPAC Name(2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate
SMILESCC1=CC[C@@H]2/C(=C(\C)C(=O)[O-])CC[C@@]2(C)CC1
InChIInChI=1S/C15H22O2/c1-10-4-5-13-12(11(2)14(16)17)7-9-15(13,3)8-6-10/h4,13H,5-9H2,1-3H3,(H,16,17)/p-1/b12-11+/t13-,15-/m1/s1
InChIKeyKFDDUAXEWGCSIT-QXFGWPSGSA-M
XLogP2.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
The IUPAC name of (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate (CID 146672906) is (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate.
What is the SMILES notation for (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
The canonical SMILES for (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate is CC1=CC[C@@H]2/C(=C(\C)C(=O)[O-])CC[C@@]2(C)CC1.
What is the InChIKey of (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
The InChIKey is KFDDUAXEWGCSIT-QXFGWPSGSA-M. The full InChI is InChI=1S/C15H22O2/c1-10-4-5-13-12(11(2)14(16)17)7-9-15(13,3)8-6-10/h4,13H,5-9H2,1-3H3,(H,16,17)/p-1/b12-11+/t13-,15-/m1/s1.
What are the key properties of (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate?
(2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate has a molecular weight of 233.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3aR,8aS)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydroazulen-1-ylidene]propanoate is sourced from PubChem (CID 146672906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).