(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one

C36H68O4 — CID 126673902

IUPAC(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
SMILESCOCCCCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCCCOC
InChIInChI=1S/C36H68O4/c1-38-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-35-34(36(37)40-35)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-39-2/h31,34H,3-30,32-33H2,1-2H3/b35-31-
InChIKeyDSUIHZSWOBOYLM-LLZINOMRSA-N
MW564.94 g/mol
LogP11.26
Rot. Bonds32

About (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one

(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one (PubChem CID 126673902) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one.

Molecular Properties

Compound Name(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
PubChem CID126673902
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Name(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
SMILESCOCCCCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCCCOC
InChIInChI=1S/C36H68O4/c1-38-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-35-34(36(37)40-35)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-39-2/h31,34H,3-30,32-33H2,1-2H3/b35-31-
InChIKeyDSUIHZSWOBOYLM-LLZINOMRSA-N
XLogP11.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
(4Z)-4-(15-methylhexadecylidene)-3-(14-methylpentadecyl)oxetan-2-one
CID 87325089
(4E)-4-[(E)-nonadec-15-enylidene]-3-[(E)-octadec-14-enyl]oxetan-2-one
CID 177463152
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
methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
CID 176754922
3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione
CID 19024922
3-nonyloxetane-2,4-dione
CID 87532887
3-(4-methoxybutyl)-6-methylpiperazine-2,5-dione
CID 142043991
2-[(Z)-10-methoxydec-2-enyl]-3-pentyloxirane
CID 87533114
1-methoxy-6-(6-methoxyhexoxy)hexane
CID 154493017

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one?
The IUPAC name of (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one (CID 126673902) is (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one.
What is the SMILES notation for (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one?
The canonical SMILES for (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one is COCCCCCCCCCCCCCCC/C=C1\OC(=O)C1CCCCCCCCCCCCCCCOC.
What is the InChIKey of (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one?
The InChIKey is DSUIHZSWOBOYLM-LLZINOMRSA-N. The full InChI is InChI=1S/C36H68O4/c1-38-32-28-24-20-16-12-8-4-3-7-11-15-19-23-27-31-35-34(36(37)40-35)30-26-22-18-14-10-6-5-9-13-17-21-25-29-33-39-2/h31,34H,3-30,32-33H2,1-2H3/b35-31-.
What are the key properties of (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one?
(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one has a molecular weight of 564.94 g/mol, XLogP of 11.26, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one is sourced from PubChem (CID 126673902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).