1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate

C18H32O4 — CID 91695108

IUPAC1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate
SMILESCCCCCC(CC)OC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C18H32O4/c1-5-7-8-10-16(6-2)22-18(20)12-9-11-17(19)21-14-13-15(3)4/h13,16H,5-12,14H2,1-4H3
InChIKeyOGRURBAORLKAHA-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds12

About 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate

1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate (PubChem CID 91695108) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate
PubChem CID91695108
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate
SMILESCCCCCC(CC)OC(=O)CCCC(=O)OCC=C(C)C
InChIInChI=1S/C18H32O4/c1-5-7-8-10-16(6-2)22-18(20)12-9-11-17(19)21-14-13-15(3)4/h13,16H,5-12,14H2,1-4H3
InChIKeyOGRURBAORLKAHA-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
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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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate (CID 91695108) is 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate is CCCCCC(CC)OC(=O)CCCC(=O)OCC=C(C)C.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate?
The InChIKey is OGRURBAORLKAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-7-8-10-16(6-2)22-18(20)12-9-11-17(19)21-14-13-15(3)4/h13,16H,5-12,14H2,1-4H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate?
1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 5-O-octan-3-yl pentanedioate is sourced from PubChem (CID 91695108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).