4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate

C16H26O4 — CID 91694536

IUPAC4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C16H26O4/c1-13(2)10-11-19-15(17)8-9-16(18)20-12-14-6-4-3-5-7-14/h10,14H,3-9,11-12H2,1-2H3
InChIKeyNMZMZAPCRLGSJK-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds7

About 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate

4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91694536) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91694536
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C16H26O4/c1-13(2)10-11-19-15(17)8-9-16(18)20-12-14-6-4-3-5-7-14/h10,14H,3-9,11-12H2,1-2H3
InChIKeyNMZMZAPCRLGSJK-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
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 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate (CID 91694536) is 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate is CC(C)=CCOC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is NMZMZAPCRLGSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-13(2)10-11-19-15(17)8-9-16(18)20-12-14-6-4-3-5-7-14/h10,14H,3-9,11-12H2,1-2H3.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate?
4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91694536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).