1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate

C17H28O4 — CID 91722222

IUPAC1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCCCCC
InChIInChI=1S/C17H28O4/c1-3-5-6-9-13-21-17(19)15-11-8-7-10-14(15)16(18)20-12-4-2/h4,14-15H,2-3,5-13H2,1H3
InChIKeyMWYODJPGJNHGMK-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.65
Rot. Bonds9

About 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate

1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (PubChem CID 91722222) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
PubChem CID91722222
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCCCCC
InChIInChI=1S/C17H28O4/c1-3-5-6-9-13-21-17(19)15-11-8-7-10-14(15)16(18)20-12-4-2/h4,14-15H,2-3,5-13H2,1H3
InChIKeyMWYODJPGJNHGMK-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.65
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-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (CID 91722222) is 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is C=CCOC(=O)C1CCCCC1C(=O)OCCCCCC.
What is the InChIKey of 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The InChIKey is MWYODJPGJNHGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-6-9-13-21-17(19)15-11-8-7-10-14(15)16(18)20-12-4-2/h4,14-15H,2-3,5-13H2,1H3.
What are the key properties of 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).