bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate

C18H32O4 — CID 174863157

IUPACbis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
SMILESCC/C(C(=O)OCCC(C)C)=C(\CC)C(=O)OCCC(C)C
InChIInChI=1S/C18H32O4/c1-7-15(17(19)21-11-9-13(3)4)16(8-2)18(20)22-12-10-14(5)6/h13-14H,7-12H2,1-6H3/b16-15-
InChIKeyDHKJPAWWLRQBOD-NXVVXOECSA-N
MW312.45 g/mol
LogP4.28
Rot. Bonds10

About bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate

bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate (PubChem CID 174863157) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
PubChem CID174863157
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namebis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate
SMILESCC/C(C(=O)OCCC(C)C)=C(\CC)C(=O)OCCC(C)C
InChIInChI=1S/C18H32O4/c1-7-15(17(19)21-11-9-13(3)4)16(8-2)18(20)22-12-10-14(5)6/h13-14H,7-12H2,1-6H3/b16-15-
InChIKeyDHKJPAWWLRQBOD-NXVVXOECSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate
CID 175036487
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
bis(4-methylpentyl) oxalate
CID 6420411
dipropyl (Z)-2-ethyl-3-propylbut-2-enedioate
CID 88549132
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
3-methylbutyl 2-hydroxybutanoate
CID 14923813
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
3-methylbutyl acetate;oxophosphanium
CID 159706016
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
3-methylbutyl 2-methylideneoctanoate
CID 174563366
heptane;3-methylbutyl acetate
CID 89407384

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate?
The IUPAC name of bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate (CID 174863157) is bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate.
What is the SMILES notation for bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate?
The canonical SMILES for bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate is CC/C(C(=O)OCCC(C)C)=C(\CC)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate?
The InChIKey is DHKJPAWWLRQBOD-NXVVXOECSA-N. The full InChI is InChI=1S/C18H32O4/c1-7-15(17(19)21-11-9-13(3)4)16(8-2)18(20)22-12-10-14(5)6/h13-14H,7-12H2,1-6H3/b16-15-.
What are the key properties of bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate?
bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate has a molecular weight of 312.45 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) (Z)-2,3-diethylbut-2-enedioate is sourced from PubChem (CID 174863157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).