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

C19H32O4 — CID 58612919

IUPAC1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCCCCCCC
InChIInChI=1S/C19H32O4/c1-3-5-6-7-8-11-15-23-19(21)17-13-10-9-12-16(17)18(20)22-14-4-2/h4,16-17H,2-3,5-15H2,1H3
InChIKeyUGIAXNQLOZWTNF-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.43
Rot. Bonds11

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

1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (PubChem CID 58612919) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
PubChem CID58612919
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCCCCCCC
InChIInChI=1S/C19H32O4/c1-3-5-6-7-8-11-15-23-19(21)17-13-10-9-12-16(17)18(20)22-14-4-2/h4,16-17H,2-3,5-15H2,1H3
InChIKeyUGIAXNQLOZWTNF-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.43
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-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (CID 58612919) is 1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is C=CCOC(=O)C1CCCCC1C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The InChIKey is UGIAXNQLOZWTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-5-6-7-8-11-15-23-19(21)17-13-10-9-12-16(17)18(20)22-14-4-2/h4,16-17H,2-3,5-15H2,1H3.
What are the key properties of 1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate has a molecular weight of 324.46 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 58612919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).