dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate

C23H40O7 — CID 164799600

IUPACdimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate
SMILESC=C(CC)CC(CCOCCOCCC(CC(=O)OC)CC(=O)OC)CC(=O)CC
InChIInChI=1S/C23H40O7/c1-6-18(3)14-19(15-21(24)7-2)8-10-29-12-13-30-11-9-20(16-22(25)27-4)17-23(26)28-5/h19-20H,3,6-17H2,1-2,4-5H3
InChIKeyLQIWAEHIOYWEKS-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.88
Rot. Bonds19

About dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate

dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate (PubChem CID 164799600) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate.

Molecular Properties

Compound Namedimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate
PubChem CID164799600
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Namedimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate
SMILESC=C(CC)CC(CCOCCOCCC(CC(=O)OC)CC(=O)OC)CC(=O)CC
InChIInChI=1S/C23H40O7/c1-6-18(3)14-19(15-21(24)7-2)8-10-29-12-13-30-11-9-20(16-22(25)27-4)17-23(26)28-5/h19-20H,3,6-17H2,1-2,4-5H3
InChIKeyLQIWAEHIOYWEKS-UHFFFAOYSA-N
XLogP3.88
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate with MolForge

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Related Compounds

dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
dimethyl 3-(ethoxymethyl)pentanedioate
CID 141473703
methyl 4-methoxy-3-(methoxymethyl)butanoate
CID 170299340
bis[2-(2-ethoxyethoxy)ethyl] 3-propylpentanedioate
CID 101278961
3-O-[2-[2-(5-methoxy-3-methoxycarbonyl-2-methylidene-5-oxopentanoyl)oxyethoxy]ethyl] 1-O,2-O-dimethyl but-3-ene-1,2,3-tricarboxylate
CID 101281396
1-ethoxy-N-ethyl-5-methylideneheptan-3-amine
CID 105164131
methyl (3R)-3-(aminomethyl)hexanoate
CID 87371995
1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate
CID 162408150
methyl 3-(aminomethyl)pentanoate
CID 66099134
methyl 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 71676237
methyl 2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 4170388
1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 89328911

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate?
The IUPAC name of dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate (CID 164799600) is dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate.
What is the SMILES notation for dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate?
The canonical SMILES for dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate is C=C(CC)CC(CCOCCOCCC(CC(=O)OC)CC(=O)OC)CC(=O)CC.
What is the InChIKey of dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate?
The InChIKey is LQIWAEHIOYWEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O7/c1-6-18(3)14-19(15-21(24)7-2)8-10-29-12-13-30-11-9-20(16-22(25)27-4)17-23(26)28-5/h19-20H,3,6-17H2,1-2,4-5H3.
What are the key properties of dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate?
dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate has a molecular weight of 428.57 g/mol, XLogP of 3.88, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[2-[3-(2-methylidenebutyl)-5-oxoheptoxy]ethoxy]ethyl]pentanedioate is sourced from PubChem (CID 164799600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).