3-hexadecyl-4-undecylideneoxetan-2-one

C30H56O2 — CID 71342260

IUPAC3-hexadecyl-4-undecylideneoxetan-2-one
SMILESCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCCCC
InChIInChI=1S/C30H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-28-29(32-30(28)31)27-25-23-21-18-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyXMOHMCIQKGATRI-UHFFFAOYSA-N
MW448.78 g/mol
LogP10.45
Rot. Bonds24

About 3-hexadecyl-4-undecylideneoxetan-2-one

3-hexadecyl-4-undecylideneoxetan-2-one (PubChem CID 71342260) has the molecular formula C30H56O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is 3-hexadecyl-4-undecylideneoxetan-2-one.

Molecular Properties

Compound Name3-hexadecyl-4-undecylideneoxetan-2-one
PubChem CID71342260
Molecular FormulaC30H56O2
Molecular Weight448.78 g/mol
Exact Mass448.43
IUPAC Name3-hexadecyl-4-undecylideneoxetan-2-one
SMILESCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCCCC
InChIInChI=1S/C30H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-28-29(32-30(28)31)27-25-23-21-18-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyXMOHMCIQKGATRI-UHFFFAOYSA-N
XLogP10.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 510.45
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

(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
CID 177414452
(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
CID 177463152
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
CID 87325089
(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
CID 126673902
methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
CID 176754922
3-nonyloxetane-2,4-dione
CID 87532887
3-hexyl-4-methylideneoxolane-2,5-dione
CID 156581153
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-4-undecylideneoxetan-2-one?
The IUPAC name of 3-hexadecyl-4-undecylideneoxetan-2-one (CID 71342260) is 3-hexadecyl-4-undecylideneoxetan-2-one.
What is the SMILES notation for 3-hexadecyl-4-undecylideneoxetan-2-one?
The canonical SMILES for 3-hexadecyl-4-undecylideneoxetan-2-one is CCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecyl-4-undecylideneoxetan-2-one?
The InChIKey is XMOHMCIQKGATRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-28-29(32-30(28)31)27-25-23-21-18-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3.
What are the key properties of 3-hexadecyl-4-undecylideneoxetan-2-one?
3-hexadecyl-4-undecylideneoxetan-2-one has a molecular weight of 448.78 g/mol, XLogP of 10.45, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-4-undecylideneoxetan-2-one is sourced from PubChem (CID 71342260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).