bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate

C18H32O6 — CID 91705591

IUPACbis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
SMILESCOCCC(C)CCOC(=O)/C=C/C(=O)OCCC(C)CCOC
InChIInChI=1S/C18H32O6/c1-15(7-11-21-3)9-13-23-17(19)5-6-18(20)24-14-10-16(2)8-12-22-4/h5-6,15-16H,7-14H2,1-4H3/b6-5+
InChIKeyCFFSEUBZBIUMFL-AATRIKPKSA-N
MW344.45 g/mol
LogP2.75
Rot. Bonds14

About bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate

bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate (PubChem CID 91705591) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
PubChem CID91705591
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Namebis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate
SMILESCOCCC(C)CCOC(=O)/C=C/C(=O)OCCC(C)CCOC
InChIInChI=1S/C18H32O6/c1-15(7-11-21-3)9-13-23-17(19)5-6-18(20)24-14-10-16(2)8-12-22-4/h5-6,15-16H,7-14H2,1-4H3/b6-5+
InChIKeyCFFSEUBZBIUMFL-AATRIKPKSA-N
XLogP2.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride
CID 175016414
zinc bis(4-(2-methoxyethoxy)-4-oxobut-2-enoate)
CID 162085133
3-methylbutyl (Z)-but-2-enoate
CID 93481892
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
methyl (4R)-6-methoxy-4-methylhexanoate
CID 10931927
bis(4-methoxy-2-methylbutyl) butanedioate
CID 91701480
bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763

Frequently Asked Questions

What is the IUPAC name of bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate (CID 91705591) is bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate is COCCC(C)CCOC(=O)/C=C/C(=O)OCCC(C)CCOC.
What is the InChIKey of bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate?
The InChIKey is CFFSEUBZBIUMFL-AATRIKPKSA-N. The full InChI is InChI=1S/C18H32O6/c1-15(7-11-21-3)9-13-23-17(19)5-6-18(20)24-14-10-16(2)8-12-22-4/h5-6,15-16H,7-14H2,1-4H3/b6-5+.
What are the key properties of bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate?
bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate has a molecular weight of 344.45 g/mol, XLogP of 2.75, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methoxy-3-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91705591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).