dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate

C14H24O4 — CID 6441776

IUPACdimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate
SMILESCOC(=O)CC(/C=C(/C)CC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24O4/c1-10(9-14(2,3)4)7-11(13(16)18-6)8-12(15)17-5/h7,11H,8-9H2,1-6H3/b10-7-
InChIKeyQYUHOAGZCHWQNR-YFHOEESVSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds5

About dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate

dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate (PubChem CID 6441776) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate
PubChem CID6441776
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate
SMILESCOC(=O)CC(/C=C(/C)CC(C)(C)C)C(=O)OC
InChIInChI=1S/C14H24O4/c1-10(9-14(2,3)4)7-11(13(16)18-6)8-12(15)17-5/h7,11H,8-9H2,1-6H3/b10-7-
InChIKeyQYUHOAGZCHWQNR-YFHOEESVSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
Dimethyl tri-isobutenylsuccinate
CID 129728072
Dimethyl 2-(2,4,4-trimethylpent-1-enyl)butanedioate
CID 172444
3-Heptenoic acid, 2-ethyl-4-methyl-, methyl ester
CID 6450213
CID 73557397
CID 73557397
3-[(Z)-2,4,4-trimethylpent-1-enyl]oxolane-2,5-dione
CID 5355728
bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate
CID 54603844
3-(2,4,4-Trimethylpent-1-enyl)oxolane-2,5-dione
CID 239283
methyl (E)-5,7,7-trimethyloct-4-enoate
CID 18637914
3-Methoxycarbonyl-5-methyl-3-(2-methylprop-1-enyl)hex-4-enoic acid
CID 19896007
Methyl 5,7,7-trimethyloct-4-enoate
CID 53820682
Dimethyl 2-oct-1-enylbutanedioate
CID 57260825

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate?
The IUPAC name of dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate (CID 6441776) is dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate?
The canonical SMILES for dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate is COC(=O)CC(/C=C(/C)CC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate?
The InChIKey is QYUHOAGZCHWQNR-YFHOEESVSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(9-14(2,3)4)7-11(13(16)18-6)8-12(15)17-5/h7,11H,8-9H2,1-6H3/b10-7-.
What are the key properties of dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate?
dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate is sourced from PubChem (CID 6441776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).