4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate

C16H28O4 — CID 91694834

IUPAC4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C16H28O4/c1-4-6-8-10-14(3)20-16(18)12-11-15(17)19-13-9-7-5-2/h5,14H,2,4,6-13H2,1,3H3
InChIKeyFWZGXIBOKZLWRD-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds12

About 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate

4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate (PubChem CID 91694834) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate
PubChem CID91694834
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C16H28O4/c1-4-6-8-10-14(3)20-16(18)12-11-15(17)19-13-9-7-5-2/h5,14H,2,4,6-13H2,1,3H3
InChIKeyFWZGXIBOKZLWRD-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
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

Succinic acid, 1,1,1-trifluoroprop-2-yl dec-9-en-1-yl ester
CID 91732362
Succinic acid, 1,1,1-trifluoroprop-2-yl oct-1-en-3-yl ester
CID 91732363
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl oct-1-en-3-yl ester
CID 91742196
Succinic acid, di(hex-5-en-1-yl) ester
CID 11266048
Succinic acid, di(dec-9-en-1-yl) ester
CID 15256502
Succinic acid, hept-2-yl but-3-en-1-yl ester
CID 91692646
Succinic acid, dec-2-yl but-3-en-1-yl ester
CID 91692701
Succinic acid, nonyl pent-4-enyl ester
CID 91694461
Succinic acid, decyl pent-4-enyl ester
CID 91694462
Succinic acid, pent-4-enyl undecyl ester
CID 91694463
Succinic acid, dodecyl pent-4-enyl ester
CID 91694464
Succinic acid, dec-4-enyl nonyl ester
CID 91694526

Frequently Asked Questions

What is the IUPAC name of 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate?
The IUPAC name of 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate (CID 91694834) is 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate.
What is the SMILES notation for 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate?
The canonical SMILES for 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OC(C)CCCCC.
What is the InChIKey of 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate?
The InChIKey is FWZGXIBOKZLWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-4-6-8-10-14(3)20-16(18)12-11-15(17)19-13-9-7-5-2/h5,14H,2,4,6-13H2,1,3H3.
What are the key properties of 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate?
4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-heptan-2-yl 1-O-pent-4-enyl butanedioate is sourced from PubChem (CID 91694834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).