2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one

C14H22O3 — CID 10657574

IUPAC2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one
SMILESC=CCCCCC1=CC(=O)OC(C(C)(C)C)O1
InChIInChI=1S/C14H22O3/c1-5-6-7-8-9-11-10-12(15)17-13(16-11)14(2,3)4/h5,10,13H,1,6-9H2,2-4H3
InChIKeyMQHMIQLEQRISGG-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.56
Rot. Bonds5

About 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one

2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one (PubChem CID 10657574) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one
PubChem CID10657574
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one
SMILESC=CCCCCC1=CC(=O)OC(C(C)(C)C)O1
InChIInChI=1S/C14H22O3/c1-5-6-7-8-9-11-10-12(15)17-13(16-11)14(2,3)4/h5,10,13H,1,6-9H2,2-4H3
InChIKeyMQHMIQLEQRISGG-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.56
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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Launch Full Analysis

Related Compounds

ethyl (2E)-2-[(2R,6R)-2,6-dipropyl-1,3-dioxan-4-ylidene]acetate
CID 135005582
6-Methyl-2-(2-methylpent-4-en-2-yl)-1,3-dioxin-4-one
CID 15038614
2-Cyclohex-3-en-1-yl-6-methyl-1,3-dioxin-4-one
CID 15038615
2,2-Dimethyl-6-pentyl-1,3-dioxin-4-one
CID 14546590
(4-Butyl-6-oxopyran-3-yl) ethyl carbonate
CID 21617478
1-cyclohexyloxycarbonyloxyethyl (E)-4-methylpent-2-enoate
CID 58874377
ethyl (2E)-2-(2,2-diacetyloxycyclohexylidene)acetate
CID 69852817
Ethane;methyl 2-(4-ethoxy-4-methoxycyclohexylidene)acetate
CID 142171939
1-(Cyclohexen-1-yloxy)ethyl 2-methylprop-2-enoate
CID 169132894
2-Tert-butyl-2-methyl-6-pent-4-enyl-1,3-dioxin-4-one
CID 10490124
2-Tert-butyl-2-methyl-6-(4-methylpent-4-enyl)-1,3-dioxin-4-one
CID 10514977
2-Tert-butyl-6-hex-5-enyl-2-methyl-1,3-dioxin-4-one
CID 10729500

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one?
The IUPAC name of 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one (CID 10657574) is 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one.
What is the SMILES notation for 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one?
The canonical SMILES for 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one is C=CCCCCC1=CC(=O)OC(C(C)(C)C)O1.
What is the InChIKey of 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one?
The InChIKey is MQHMIQLEQRISGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-6-7-8-9-11-10-12(15)17-13(16-11)14(2,3)4/h5,10,13H,1,6-9H2,2-4H3.
What are the key properties of 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one?
2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one has a molecular weight of 238.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-hex-5-enyl-1,3-dioxin-4-one is sourced from PubChem (CID 10657574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).