4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate

C14H24O4 — CID 91694814

IUPAC4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-10(2)8-9-17-13(15)6-7-14(16)18-12(5)11(3)4/h11-12H,1,6-9H2,2-5H3
InChIKeyYBDHYBXHGSIZTH-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds8

About 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate

4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate (PubChem CID 91694814) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate
PubChem CID91694814
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-10(2)8-9-17-13(15)6-7-14(16)18-12(5)11(3)4/h11-12H,1,6-9H2,2-5H3
InChIKeyYBDHYBXHGSIZTH-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butanoic acid, 3-methyl-, 3-methyl-3-buten-1-yl ester
CID 549297
3-Methyl-3-buten-1-yl 2-methylbutanoate
CID 3019775
Dipropan-2-yl 2-methylidenebutanedioate
CID 241086
Succinic acid, 1,1,1-trifluoroprop-2-yl 3-methylbut-3-en-1-yl ester
CID 91694487
Succinic acid, di(3-methylbut-3-enyl) ester
CID 91694802
Bis(3-methylbutyl) itaconate
CID 54545939
1-O-fluoro 4-O-propan-2-yl 2-methylidenebutanedioate
CID 19818760
Succinic acid, ethyl 3-methylbut-3-enyl ester
CID 85621155
Succinic acid, 3-methylbut-2-yl but-3-en-1-yl ester
CID 91692698
Succinic acid, 2-methylpent-3-yl but-3-en-1-yl ester
CID 91692699
Succinic acid, isohexyl 3-methylbut-3-enyl ester
CID 91694458
Succinic acid, isobutyl 3-methylbut-3-enyl ester
CID 91694465

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate (CID 91694814) is 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate?
The InChIKey is YBDHYBXHGSIZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(2)8-9-17-13(15)6-7-14(16)18-12(5)11(3)4/h11-12H,1,6-9H2,2-5H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate?
4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbut-3-enyl) butanedioate is sourced from PubChem (CID 91694814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).