3-tetradecanoyl-4-tridecyloxetan-2-one

C30H56O3 — CID 146344704

IUPAC3-tetradecanoyl-4-tridecyloxetan-2-one
SMILESCCCCCCCCCCCCCC(=O)C1C(=O)OC1CCCCCCCCCCCCC
InChIInChI=1S/C30H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(31)29-28(33-30(29)32)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-26H2,1-2H3
InChIKeyNKNLBKVGODGLQS-UHFFFAOYSA-N
MW464.78 g/mol
LogP9.50
Rot. Bonds25

About 3-tetradecanoyl-4-tridecyloxetan-2-one

3-tetradecanoyl-4-tridecyloxetan-2-one (PubChem CID 146344704) has the molecular formula C30H56O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is 3-tetradecanoyl-4-tridecyloxetan-2-one.

Molecular Properties

Compound Name3-tetradecanoyl-4-tridecyloxetan-2-one
PubChem CID146344704
Molecular FormulaC30H56O3
Molecular Weight464.78 g/mol
Exact Mass464.42
IUPAC Name3-tetradecanoyl-4-tridecyloxetan-2-one
SMILESCCCCCCCCCCCCCC(=O)C1C(=O)OC1CCCCCCCCCCCCC
InChIInChI=1S/C30H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(31)29-28(33-30(29)32)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-26H2,1-2H3
InChIKeyNKNLBKVGODGLQS-UHFFFAOYSA-N
XLogP9.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxo-4-pentyloxetane-3-carbonyl)oxyacetic acid
CID 18629932
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one
CID 59383204
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
4-methylidene-2-octyl-5-oxooxolane-3-carboxylic acid
CID 4248455
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159

Frequently Asked Questions

What is the IUPAC name of 3-tetradecanoyl-4-tridecyloxetan-2-one?
The IUPAC name of 3-tetradecanoyl-4-tridecyloxetan-2-one (CID 146344704) is 3-tetradecanoyl-4-tridecyloxetan-2-one.
What is the SMILES notation for 3-tetradecanoyl-4-tridecyloxetan-2-one?
The canonical SMILES for 3-tetradecanoyl-4-tridecyloxetan-2-one is CCCCCCCCCCCCCC(=O)C1C(=O)OC1CCCCCCCCCCCCC.
What is the InChIKey of 3-tetradecanoyl-4-tridecyloxetan-2-one?
The InChIKey is NKNLBKVGODGLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(31)29-28(33-30(29)32)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-26H2,1-2H3.
What are the key properties of 3-tetradecanoyl-4-tridecyloxetan-2-one?
3-tetradecanoyl-4-tridecyloxetan-2-one has a molecular weight of 464.78 g/mol, XLogP of 9.50, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecanoyl-4-tridecyloxetan-2-one is sourced from PubChem (CID 146344704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).