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

C14H24O4 — CID 91694848

IUPAC4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-5-6-7-10-17-13(15)8-9-14(16)18-12(4)11(2)3/h5,11-12H,1,6-10H2,2-4H3
InChIKeyAWDDIXPQNYQZBZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds9

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

4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate (PubChem CID 91694848) 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-pent-4-enyl butanedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate
PubChem CID91694848
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-5-6-7-10-17-13(15)8-9-14(16)18-12(4)11(2)3/h5,11-12H,1,6-10H2,2-4H3
InChIKeyAWDDIXPQNYQZBZ-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Isopropyl (e)-7-methyl-4-octenoate
CID 164576917
4-Pentenoic acid, 3-methylbutyl ester
CID 3086064
Bis(pent-4-enyl) butanedioate
CID 243680
4-Pentenoic acid, 2-methyl-, propyl ester
CID 21313275
2-Methylpropyl 2-methylpent-4-enoate
CID 21489697
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
Isopropyl 2,2-dimethyl-4-pentenoate
CID 129726395
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 pent-4-enyl ester
CID 91694457
4-Pentenoic acid, 2-methyl-, butyl ester
CID 91694686
4-Pentenoic acid, 2-methyl-, 4-methyl-2-pentyl ester
CID 91694715

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate (CID 91694848) is 4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate?
The InChIKey is AWDDIXPQNYQZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-6-7-10-17-13(15)8-9-14(16)18-12(4)11(2)3/h5,11-12H,1,6-10H2,2-4H3.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate?
4-O-(3-methylbutan-2-yl) 1-O-pent-4-enyl butanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 9 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-pent-4-enyl butanedioate is sourced from PubChem (CID 91694848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).