7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one

C12H16O3 — CID 10512551

IUPAC7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
SMILESC=CCCCC1=CC(=O)C2OCCOC12
InChIInChI=1S/C12H16O3/c1-2-3-4-5-9-8-10(13)12-11(9)14-6-7-15-12/h2,8,11-12H,1,3-7H2
InChIKeySNOBOYHQBDHYHB-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.64
Rot. Bonds4

About 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one

7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one (PubChem CID 10512551) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one.

Molecular Properties

Compound Name7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
PubChem CID10512551
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
SMILESC=CCCCC1=CC(=O)C2OCCOC12
InChIInChI=1S/C12H16O3/c1-2-3-4-5-9-8-10(13)12-11(9)14-6-7-15-12/h2,8,11-12H,1,3-7H2
InChIKeySNOBOYHQBDHYHB-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diacetyldihydroterrein
CID 11746725
7-Butyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one
CID 10535881
InChI=1/C8H10O2/c9-7-5-10-8-4-2-1-3-6(7)8/h3,8H,1-2,4-5H
CID 10964582
3-(1,4-Dioxan-2-yl)cyclohex-2-en-1-one
CID 91472547
2-(Oxan-2-yl)cyclopent-2-en-1-one
CID 175854206
5-(Cyclohexen-1-yl)oxolan-3-one
CID 10773376
Cyclohexen-1-yl(1,4-dioxan-2-yl)methanone
CID 62800073
Cyclopenten-1-yl(1,4-dioxan-2-yl)methanone
CID 62800074
(5-Acetyloxy-4-oxo-2-propylcyclopent-2-en-1-yl) acetate
CID 73083558
7-Methylidene-2,3,4,7a-tetrahydrocyclopenta[b]pyran-6-one
CID 101096711
(7Z)-7-ethylidene-2,3,4,7a-tetrahydrocyclopenta[b]pyran-6-one
CID 101096712
Cycloocten-1-yl(1,4-dioxan-2-yl)methanone
CID 106655930

Frequently Asked Questions

What is the IUPAC name of 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one?
The IUPAC name of 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one (CID 10512551) is 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one.
What is the SMILES notation for 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one?
The canonical SMILES for 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one is C=CCCCC1=CC(=O)C2OCCOC12.
What is the InChIKey of 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one?
The InChIKey is SNOBOYHQBDHYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-9-8-10(13)12-11(9)14-6-7-15-12/h2,8,11-12H,1,3-7H2.
What are the key properties of 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one?
7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one has a molecular weight of 208.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pent-4-enyl-2,3,4a,7a-tetrahydrocyclopenta[b][1,4]dioxin-5-one is sourced from PubChem (CID 10512551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).