10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate

C21H38O4 — CID 91728738

IUPAC10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate
SMILESC=CCCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C21H38O4/c1-4-5-12-17-24-20(22)15-10-8-6-7-9-11-16-21(23)25-18-13-14-19(2)3/h4,19H,1,5-18H2,2-3H3
InChIKeyGDHUKBZWNJOMLD-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.60
Rot. Bonds17

About 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate

10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate (PubChem CID 91728738) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate.

Molecular Properties

Compound Name10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate
PubChem CID91728738
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate
SMILESC=CCCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C21H38O4/c1-4-5-12-17-24-20(22)15-10-8-6-7-9-11-16-21(23)25-18-13-14-19(2)3/h4,19H,1,5-18H2,2-3H3
InChIKeyGDHUKBZWNJOMLD-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.60
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 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate?
The IUPAC name of 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate (CID 91728738) is 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate.
What is the SMILES notation for 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate?
The canonical SMILES for 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate is C=CCCCOC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate?
The InChIKey is GDHUKBZWNJOMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-12-17-24-20(22)15-10-8-6-7-9-11-16-21(23)25-18-13-14-19(2)3/h4,19H,1,5-18H2,2-3H3.
What are the key properties of 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate?
10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.60, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(4-methylpentyl) 1-O-pent-4-enyl decanedioate is sourced from PubChem (CID 91728738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).