1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate

C14H24O4 — CID 174984016

IUPAC1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate
SMILESCOC(=O)/C(C)=C(/CCC(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H24O4/c1-9(2)7-8-12(11(5)13(15)17-6)14(16)18-10(3)4/h9-10H,7-8H2,1-6H3/b12-11-
InChIKeyLZGFNLBCRXYGON-QXMHVHEDSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds6

About 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate

1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate (PubChem CID 174984016) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate
PubChem CID174984016
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate
SMILESCOC(=O)/C(C)=C(/CCC(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H24O4/c1-9(2)7-8-12(11(5)13(15)17-6)14(16)18-10(3)4/h9-10H,7-8H2,1-6H3/b12-11-
InChIKeyLZGFNLBCRXYGON-QXMHVHEDSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate with MolForge

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Related Compounds

propan-2-yl 5-methyl-2-oxohexanoate
CID 18370667
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
ethyl 2,3,6-trimethylhept-2-enoate
CID 104503390
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
2-methoxy-6-methylheptan-3-one
CID 79617250
methyl (E)-2,3,4-trimethylpent-2-enoate
CID 122645067
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 4,8-dihydroxy-2-methylnon-2-enoate
CID 173440070
propan-2-yl 2-methylprop-2-enoate
CID 146421311
3-methylbutyl 6-methyl-2,3-bis(3-methylbutyl)hept-2-enoate
CID 175036487
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate (CID 174984016) is 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate is COC(=O)/C(C)=C(/CCC(C)C)C(=O)OC(C)C.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate?
The InChIKey is LZGFNLBCRXYGON-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(2)7-8-12(11(5)13(15)17-6)14(16)18-10(3)4/h9-10H,7-8H2,1-6H3/b12-11-.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate?
1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl (Z)-2-methyl-3-(3-methylbutyl)but-2-enedioate is sourced from PubChem (CID 174984016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).