methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate

C18H28O4S2 — CID 23254615

IUPACmethyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate
SMILESCOC(=O)/C=C/CCCCC1(CC/C=C/C(=O)OC)SCCCS1
InChIInChI=1S/C18H28O4S2/c1-21-16(19)10-5-3-4-7-12-18(23-14-9-15-24-18)13-8-6-11-17(20)22-2/h5-6,10-11H,3-4,7-9,12-15H2,1-2H3/b10-5+,11-6+
InChIKeyRARAVHUVYPEKEK-YOYBCKCWSA-N
MW372.55 g/mol
LogP4.35
Rot. Bonds10

About methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate

methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate (PubChem CID 23254615) has the molecular formula C18H28O4S2 and a molecular weight of 372.55 g/mol. Its IUPAC name is methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate
PubChem CID23254615
Molecular FormulaC18H28O4S2
Molecular Weight372.55 g/mol
Exact Mass372.14
IUPAC Namemethyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate
SMILESCOC(=O)/C=C/CCCCC1(CC/C=C/C(=O)OC)SCCCS1
InChIInChI=1S/C18H28O4S2/c1-21-16(19)10-5-3-4-7-12-18(23-14-9-15-24-18)13-8-6-11-17(20)22-2/h5-6,10-11H,3-4,7-9,12-15H2,1-2H3/b10-5+,11-6+
InChIKeyRARAVHUVYPEKEK-YOYBCKCWSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate
CID 90979814
2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
CID 72737617
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl (2E,8E)-undeca-2,8-dienoate
CID 102118335
methyl (E)-hept-2-enoate
CID 5368087
methyl 8-oxonon-2-enoate
CID 587965
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
dimethyl undec-2-enedioate
CID 71341268
methyl (Z)-5-iodopent-2-enoate
CID 101257877
(E)-5-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pent-3-en-2-one
CID 121002170
methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate
CID 100963583

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate (CID 23254615) is methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate is COC(=O)/C=C/CCCCC1(CC/C=C/C(=O)OC)SCCCS1.
What is the InChIKey of methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate?
The InChIKey is RARAVHUVYPEKEK-YOYBCKCWSA-N. The full InChI is InChI=1S/C18H28O4S2/c1-21-16(19)10-5-3-4-7-12-18(23-14-9-15-24-18)13-8-6-11-17(20)22-2/h5-6,10-11H,3-4,7-9,12-15H2,1-2H3/b10-5+,11-6+.
What are the key properties of methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate?
methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate has a molecular weight of 372.55 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate is sourced from PubChem (CID 23254615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).