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

C18H30O4 — CID 91721678

IUPAC1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCCCCCC
InChIInChI=1S/C18H30O4/c1-3-5-6-7-10-14-22-18(20)16-12-9-8-11-15(16)17(19)21-13-4-2/h4,15-16H,2-3,5-14H2,1H3
InChIKeySQCHRHSVUHSXTL-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.04
Rot. Bonds10

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

1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (PubChem CID 91721678) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
PubChem CID91721678
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCCCCCC
InChIInChI=1S/C18H30O4/c1-3-5-6-7-10-14-22-18(20)16-12-9-8-11-15(16)17(19)21-13-4-2/h4,15-16H,2-3,5-14H2,1H3
InChIKeySQCHRHSVUHSXTL-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.04
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-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (CID 91721678) is 1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is C=CCOC(=O)C1CCCCC1C(=O)OCCCCCCC.
What is the InChIKey of 1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The InChIKey is SQCHRHSVUHSXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-3-5-6-7-10-14-22-18(20)16-12-9-8-11-15(16)17(19)21-13-4-2/h4,15-16H,2-3,5-14H2,1H3.
What are the key properties of 1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate has a molecular weight of 310.43 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91721678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).