3-dodecyloxetan-2-one

C15H28O2 — CID 165020567

IUPAC3-dodecyloxetan-2-one
SMILESCCCCCCCCCCCCC1COC1=O
InChIInChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-17-15(14)16/h14H,2-13H2,1H3
InChIKeyLCCXUQDSSLGLPZ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.47
Rot. Bonds11

About 3-dodecyloxetan-2-one

3-dodecyloxetan-2-one (PubChem CID 165020567) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-dodecyloxetan-2-one.

Molecular Properties

Compound Name3-dodecyloxetan-2-one
PubChem CID165020567
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-dodecyloxetan-2-one
SMILESCCCCCCCCCCCCC1COC1=O
InChIInChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-17-15(14)16/h14H,2-13H2,1H3
InChIKeyLCCXUQDSSLGLPZ-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-butyloxetan-2-one
CID 11491937
2-pentadecylcyclopropan-1-one
CID 70874004
3-dotriacontyloxolane-2,5-dione
CID 14694279
(3R)-3-hexyloxolane-2,5-dione
CID 3084893
3-tetratetracontyloxolane-2,5-dione
CID 14694291
5-methyl-3-nonyloxolan-2-one
CID 143081065
5-hydroxy-3-undecyloxolan-2-one
CID 10199009
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
3-[7-(4-heptylphenyl)heptyl]oxan-2-one
CID 21248001

Frequently Asked Questions

What is the IUPAC name of 3-dodecyloxetan-2-one?
The IUPAC name of 3-dodecyloxetan-2-one (CID 165020567) is 3-dodecyloxetan-2-one.
What is the SMILES notation for 3-dodecyloxetan-2-one?
The canonical SMILES for 3-dodecyloxetan-2-one is CCCCCCCCCCCCC1COC1=O.
What is the InChIKey of 3-dodecyloxetan-2-one?
The InChIKey is LCCXUQDSSLGLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-17-15(14)16/h14H,2-13H2,1H3.
What are the key properties of 3-dodecyloxetan-2-one?
3-dodecyloxetan-2-one has a molecular weight of 240.39 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyloxetan-2-one is sourced from PubChem (CID 165020567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).