(1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one

C16H26O — CID 155555632

IUPAC(1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
SMILESCCC1=C[C@@H]2[C@@H](C(C)C)CC[C@]2(C)C(=O)CC1
InChIInChI=1S/C16H26O/c1-5-12-6-7-15(17)16(4)9-8-13(11(2)3)14(16)10-12/h10-11,13-14H,5-9H2,1-4H3/t13-,14-,16+/m1/s1
InChIKeyVCIXCIDCKLDYBT-FMKPAKJESA-N
MW234.38 g/mol
LogP4.37
Rot. Bonds2

About (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one

(1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one (PubChem CID 155555632) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one.

Molecular Properties

Compound Name(1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
PubChem CID155555632
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
SMILESCCC1=C[C@@H]2[C@@H](C(C)C)CC[C@]2(C)C(=O)CC1
InChIInChI=1S/C16H26O/c1-5-12-6-7-15(17)16(4)9-8-13(11(2)3)14(16)10-12/h10-11,13-14H,5-9H2,1-4H3/t13-,14-,16+/m1/s1
InChIKeyVCIXCIDCKLDYBT-FMKPAKJESA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The IUPAC name of (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one (CID 155555632) is (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one.
What is the SMILES notation for (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The canonical SMILES for (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one is CCC1=C[C@@H]2[C@@H](C(C)C)CC[C@]2(C)C(=O)CC1.
What is the InChIKey of (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
The InChIKey is VCIXCIDCKLDYBT-FMKPAKJESA-N. The full InChI is InChI=1S/C16H26O/c1-5-12-6-7-15(17)16(4)9-8-13(11(2)3)14(16)10-12/h10-11,13-14H,5-9H2,1-4H3/t13-,14-,16+/m1/s1.
What are the key properties of (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one?
(1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one has a molecular weight of 234.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8aS)-7-ethyl-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one is sourced from PubChem (CID 155555632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).