6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate

C26H34O2 — CID 21335954

IUPAC6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(C21)C1C2CC(C4C5CCC(C5)C24)C31
InChIInChI=1S/C26H34O2/c1-10(2)26(27)28-19-7-13-6-14(19)23-18-9-17(22(13)23)24-15-8-16(25(18)24)21-12-4-3-11(5-12)20(15)21/h11-25H,1,3-9H2,2H3
InChIKeyKLZNXSUGMDNZQM-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.94
Rot. Bonds2

About 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate

6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate (PubChem CID 21335954) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate
PubChem CID21335954
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(C21)C1C2CC(C4C5CCC(C5)C24)C31
InChIInChI=1S/C26H34O2/c1-10(2)26(27)28-19-7-13-6-14(19)23-18-9-17(22(13)23)24-15-8-16(25(18)24)21-12-4-3-11(5-12)20(15)21/h11-25H,1,3-9H2,2H3
InChIKeyKLZNXSUGMDNZQM-UHFFFAOYSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate?
The IUPAC name of 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate (CID 21335954) is 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate?
The canonical SMILES for 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1C1C3CC(C21)C1C2CC(C4C5CCC(C5)C24)C31.
What is the InChIKey of 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate?
The InChIKey is KLZNXSUGMDNZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O2/c1-10(2)26(27)28-19-7-13-6-14(19)23-18-9-17(22(13)23)24-15-8-16(25(18)24)21-12-4-3-11(5-12)20(15)21/h11-25H,1,3-9H2,2H3.
What are the key properties of 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate?
6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate has a molecular weight of 378.56 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docosanyl 2-methylprop-2-enoate is sourced from PubChem (CID 21335954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).