methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate

C18H30O6 — CID 23524673

IUPACmethyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(C)CCCCCOCOC(C)C(=C)C(=O)OC
InChIInChI=1S/C18H30O6/c1-13(14(2)17(19)21-5)10-8-7-9-11-23-12-24-16(4)15(3)18(20)22-6/h13,16H,2-3,7-12H2,1,4-6H3
InChIKeySTTLVRJZIODPDB-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.02
Rot. Bonds13

About methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate

methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate (PubChem CID 23524673) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate.

Molecular Properties

Compound Namemethyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate
PubChem CID23524673
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namemethyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate
SMILESC=C(C(=O)OC)C(C)CCCCCOCOC(C)C(=C)C(=O)OC
InChIInChI=1S/C18H30O6/c1-13(14(2)17(19)21-5)10-8-7-9-11-23-12-24-16(4)15(3)18(20)22-6/h13,16H,2-3,7-12H2,1,4-6H3
InChIKeySTTLVRJZIODPDB-UHFFFAOYSA-N
XLogP3.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate?
The IUPAC name of methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate (CID 23524673) is methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate.
What is the SMILES notation for methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate?
The canonical SMILES for methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate is C=C(C(=O)OC)C(C)CCCCCOCOC(C)C(=C)C(=O)OC.
What is the InChIKey of methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate?
The InChIKey is STTLVRJZIODPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-13(14(2)17(19)21-5)10-8-7-9-11-23-12-24-16(4)15(3)18(20)22-6/h13,16H,2-3,7-12H2,1,4-6H3.
What are the key properties of methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate?
methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate has a molecular weight of 342.43 g/mol, XLogP of 3.02, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3-methoxycarbonylbut-3-en-2-yloxymethoxy)-3-methyl-2-methylideneoctanoate is sourced from PubChem (CID 23524673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).