1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate

C21H38O4 — CID 91729318

IUPAC1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate
SMILESC=CCC(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C21H38O4/c1-5-13-19(4)25-21(23)16-11-9-7-6-8-10-15-20(22)24-17-12-14-18(2)3/h5,18-19H,1,6-17H2,2-4H3
InChIKeyKQUSCIUECLIXIX-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.59
Rot. Bonds16

About 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate

1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate (PubChem CID 91729318) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate
PubChem CID91729318
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate
SMILESC=CCC(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C21H38O4/c1-5-13-19(4)25-21(23)16-11-9-7-6-8-10-15-20(22)24-17-12-14-18(2)3/h5,18-19H,1,6-17H2,2-4H3
InChIKeyKQUSCIUECLIXIX-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate (CID 91729318) is 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate is C=CCC(C)OC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate?
The InChIKey is KQUSCIUECLIXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-13-19(4)25-21(23)16-11-9-7-6-8-10-15-20(22)24-17-12-14-18(2)3/h5,18-19H,1,6-17H2,2-4H3.
What are the key properties of 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate?
1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 10-O-pent-4-en-2-yl decanedioate is sourced from PubChem (CID 91729318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).