cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate

C35H62O3 — CID 57144692

IUPACcyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate
SMILESCOC(C(=O)OC1CCCCCCC=CCCCCCCC1)C1CCCCCCC=CCCCCCCC1
InChIInChI=1S/C35H62O3/c1-37-34(32-28-24-20-16-12-8-4-2-5-9-13-17-21-25-29-32)35(36)38-33-30-26-22-18-14-10-6-3-7-11-15-19-23-27-31-33/h2-4,6,32-34H,5,7-31H2,1H3
InChIKeyUPLDRHYGBCYXHM-UHFFFAOYSA-N
MW530.88 g/mol
LogP10.81
Rot. Bonds4

About cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate

cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate (PubChem CID 57144692) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate.

Molecular Properties

Compound Namecyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate
PubChem CID57144692
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Namecyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate
SMILESCOC(C(=O)OC1CCCCCCC=CCCCCCCC1)C1CCCCCCC=CCCCCCCC1
InChIInChI=1S/C35H62O3/c1-37-34(32-28-24-20-16-12-8-4-2-5-9-13-17-21-25-29-32)35(36)38-33-30-26-22-18-14-10-6-3-7-11-15-19-23-27-31-33/h2-4,6,32-34H,5,7-31H2,1H3
InChIKeyUPLDRHYGBCYXHM-UHFFFAOYSA-N
XLogP10.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate?
The IUPAC name of cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate (CID 57144692) is cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate.
What is the SMILES notation for cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate?
The canonical SMILES for cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate is COC(C(=O)OC1CCCCCCC=CCCCCCCC1)C1CCCCCCC=CCCCCCCC1.
What is the InChIKey of cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate?
The InChIKey is UPLDRHYGBCYXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O3/c1-37-34(32-28-24-20-16-12-8-4-2-5-9-13-17-21-25-29-32)35(36)38-33-30-26-22-18-14-10-6-3-7-11-15-19-23-27-31-33/h2-4,6,32-34H,5,7-31H2,1H3.
What are the key properties of cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate?
cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate has a molecular weight of 530.88 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexadec-8-en-1-yl 2-cyclohexadec-8-en-1-yl-2-methoxyacetate is sourced from PubChem (CID 57144692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).