1-O-but-3-enyl 4-O-decan-2-yl butanedioate

C18H32O4 — CID 91692701

IUPAC1-O-but-3-enyl 4-O-decan-2-yl butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C18H32O4/c1-4-6-8-9-10-11-12-16(3)22-18(20)14-13-17(19)21-15-7-5-2/h5,16H,2,4,6-15H2,1,3H3
InChIKeyWGNLNXOJXATLOA-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds14

About 1-O-but-3-enyl 4-O-decan-2-yl butanedioate

1-O-but-3-enyl 4-O-decan-2-yl butanedioate (PubChem CID 91692701) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-decan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-decan-2-yl butanedioate
PubChem CID91692701
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-but-3-enyl 4-O-decan-2-yl butanedioate
SMILESC=CCCOC(=O)CCC(=O)OC(C)CCCCCCCC
InChIInChI=1S/C18H32O4/c1-4-6-8-9-10-11-12-16(3)22-18(20)14-13-17(19)21-15-7-5-2/h5,16H,2,4,6-15H2,1,3H3
InChIKeyWGNLNXOJXATLOA-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
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

ethyl (E,7S)-7-methoxytetradec-4-enoate
CID 102153727
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
Dioleyl succinate
CID 87257062
Succinic acid, hept-2-yl but-3-en-1-yl ester
CID 91692646
Succinic acid, tridec-2-yn-1-yl but-3-en-1-yl ester
CID 91692648
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, 3-methylbut-3-enyl octyl ester
CID 91694467
Succinic acid, 3-methylbut-3-enyl nonyl ester
CID 91694468

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 4-O-decan-2-yl butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-decan-2-yl butanedioate (CID 91692701) is 1-O-but-3-enyl 4-O-decan-2-yl butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-decan-2-yl butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-decan-2-yl butanedioate is C=CCCOC(=O)CCC(=O)OC(C)CCCCCCCC.
What is the InChIKey of 1-O-but-3-enyl 4-O-decan-2-yl butanedioate?
The InChIKey is WGNLNXOJXATLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-6-8-9-10-11-12-16(3)22-18(20)14-13-17(19)21-15-7-5-2/h5,16H,2,4,6-15H2,1,3H3.
What are the key properties of 1-O-but-3-enyl 4-O-decan-2-yl butanedioate?
1-O-but-3-enyl 4-O-decan-2-yl butanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 4-O-decan-2-yl butanedioate is sourced from PubChem (CID 91692701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).