propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate

C16H26O2 — CID 164546703

IUPACpropyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCCC)C1CCC2CCCCCC21
InChIInChI=1S/C16H26O2/c1-3-11-18-16(17)12(2)14-10-9-13-7-5-4-6-8-15(13)14/h13-15H,2-11H2,1H3
InChIKeyWBVUAVLCYAHZTE-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds4

About propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate

propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate (PubChem CID 164546703) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate
PubChem CID164546703
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namepropyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCCC)C1CCC2CCCCCC21
InChIInChI=1S/C16H26O2/c1-3-11-18-16(17)12(2)14-10-9-13-7-5-4-6-8-15(13)14/h13-15H,2-11H2,1H3
InChIKeyWBVUAVLCYAHZTE-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate with MolForge

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Related Compounds

(-)-Dehydrocostus lactone
CID 73174
(3aS,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 44559586
3,6,9-Trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-one
CID 4426320
(3aS,6aR,9R,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 155528964
(1R,5S,10S,13S)-13-methyl-4,9-dimethylidene-2-oxatricyclo[8.3.0.01,5]tridecan-3-one
CID 171344322
8alpha-Acetoxydehydrocostus lactone
CID 14039178
(1,5,8-Trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl) acetate
CID 14466173
[(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 14466174
1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
CID 14466177
(3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
CID 14466178
(3aS,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 15559183
Estafiatone
CID 101238032

Frequently Asked Questions

What is the IUPAC name of propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate?
The IUPAC name of propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate (CID 164546703) is propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate.
What is the SMILES notation for propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate?
The canonical SMILES for propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate is C=C(C(=O)OCCC)C1CCC2CCCCCC21.
What is the InChIKey of propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate?
The InChIKey is WBVUAVLCYAHZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-11-18-16(17)12(2)14-10-9-13-7-5-4-6-8-15(13)14/h13-15H,2-11H2,1H3.
What are the key properties of propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate?
propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-1-yl)prop-2-enoate is sourced from PubChem (CID 164546703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).