1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate

C19H34O4 — CID 91695805

IUPAC1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate
SMILESC=CCCCCCCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C19H34O4/c1-5-6-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-17(4)16(2)3/h5,16-17H,1,6-15H2,2-4H3
InChIKeyXUOSCPAAMMBHDU-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.81
Rot. Bonds14

About 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate

1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate (PubChem CID 91695805) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate
PubChem CID91695805
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate
SMILESC=CCCCCCCCCOC(=O)CCC(=O)OC(C)C(C)C
InChIInChI=1S/C19H34O4/c1-5-6-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-17(4)16(2)3/h5,16-17H,1,6-15H2,2-4H3
InChIKeyXUOSCPAAMMBHDU-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.81
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, di(dec-9-en-1-yl) ester
CID 15256502
4-Pentenoic acid, 2-methyl-, tridecyl ester
CID 20579575
4-Tridecyl 2-(1-dodecen-1-yl)butanedioate
CID 109166
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
Succinic acid, octyl pent-4-enyl ester
CID 91694540
Succinic acid, dec-4-enyl octyl ester
CID 91694550

Frequently Asked Questions

What is the IUPAC name of 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The IUPAC name of 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate (CID 91695805) is 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate.
What is the SMILES notation for 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The canonical SMILES for 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate is C=CCCCCCCCCOC(=O)CCC(=O)OC(C)C(C)C.
What is the InChIKey of 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
The InChIKey is XUOSCPAAMMBHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-6-7-8-9-10-11-12-15-22-18(20)13-14-19(21)23-17(4)16(2)3/h5,16-17H,1,6-15H2,2-4H3.
What are the key properties of 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate?
1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.81, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dec-9-enyl 4-O-(3-methylbutan-2-yl) butanedioate is sourced from PubChem (CID 91695805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).