5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate

C15H24O4 — CID 91695119

IUPAC5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OC1CCCC1
InChIInChI=1S/C15H24O4/c1-12(2)10-11-18-14(16)8-5-9-15(17)19-13-6-3-4-7-13/h10,13H,3-9,11H2,1-2H3
InChIKeyNAFWKHBBNQNDNP-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.15
Rot. Bonds7

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

5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91695119) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91695119
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OC1CCCC1
InChIInChI=1S/C15H24O4/c1-12(2)10-11-18-14(16)8-5-9-15(17)19-13-6-3-4-7-13/h10,13H,3-9,11H2,1-2H3
InChIKeyNAFWKHBBNQNDNP-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91695119) is 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OC1CCCC1.
What is the InChIKey of 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is NAFWKHBBNQNDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-12(2)10-11-18-14(16)8-5-9-15(17)19-13-6-3-4-7-13/h10,13H,3-9,11H2,1-2H3.
What are the key properties of 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-cyclopentyl 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91695119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).