methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate

C16H22O4 — CID 57381521

IUPACmethyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate
SMILESCCCCCCC1=C(C(=O)OC)CC2CC(=O)C=C2O1
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-14-13(16(18)19-2)9-11-8-12(17)10-15(11)20-14/h10-11H,3-9H2,1-2H3
InChIKeyASYYWKXZRFCZBC-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.28
Rot. Bonds6

About methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate

methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate (PubChem CID 57381521) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate
PubChem CID57381521
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate
SMILESCCCCCCC1=C(C(=O)OC)CC2CC(=O)C=C2O1
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-14-13(16(18)19-2)9-11-8-12(17)10-15(11)20-14/h10-11H,3-9H2,1-2H3
InChIKeyASYYWKXZRFCZBC-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one
CID 91747285
methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(2S)-2-ethyl-5-oxohexyl]furan-2-ylidene]acetate
CID 71451880
methyl (1R,15R,16S)-10-methyl-2,8-dioxo-3,7,11-trioxatricyclo[7.6.1.012,16]hexadeca-9,12-diene-15-carboxylate
CID 11141805
3-Isobutylidene-3a,4,5,6-tetrahydrophthalide
CID 129715985
(5R,9S)-4-methoxy-6,9-dimethyl-1-oxaspiro[4.5]deca-3,6-diene-2,8-dione
CID 135022366
Diethyl cyclohex-3-ene-1,3-dicarboxylate
CID 12237975
Dipropyl cyclohex-3-ene-1,3-dicarboxylate
CID 20287230
Dipropan-2-yl cyclohex-3-ene-1,3-dicarboxylate
CID 20287239
3-O-methyl 1-O-propan-2-yl cyclohex-3-ene-1,3-dicarboxylate
CID 53864781
1-O-ethyl 3-O-methyl cyclohex-3-ene-1,3-dicarboxylate
CID 54082938
3-O-ethyl 1-O-methyl cyclohex-3-ene-1,3-dicarboxylate
CID 54300120
Methyl 2-methoxy-5-(3-oxodec-1-enyl)cyclopentene-1-carboxylate
CID 57074906

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate?
The IUPAC name of methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate (CID 57381521) is methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate.
What is the SMILES notation for methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate?
The canonical SMILES for methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate is CCCCCCC1=C(C(=O)OC)CC2CC(=O)C=C2O1.
What is the InChIKey of methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate?
The InChIKey is ASYYWKXZRFCZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-6-7-14-13(16(18)19-2)9-11-8-12(17)10-15(11)20-14/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate?
methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexyl-6-oxo-4a,5-dihydro-4H-cyclopenta[b]pyran-3-carboxylate is sourced from PubChem (CID 57381521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).