4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate

C21H28O2 — CID 21335955

IUPAC4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C21H28O2/c1-9(2)21(22)23-16-7-12-6-13(16)20-15-8-14(19(12)20)17-10-3-4-11(5-10)18(15)17/h10-20H,1,3-8H2,2H3
InChIKeyUKCDFRPGCVFDIF-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.06
Rot. Bonds2

About 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate

4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate (PubChem CID 21335955) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate
PubChem CID21335955
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21
InChIInChI=1S/C21H28O2/c1-9(2)21(22)23-16-7-12-6-13(16)20-15-8-14(19(12)20)17-10-3-4-11(5-10)18(15)17/h10-20H,1,3-8H2,2H3
InChIKeyUKCDFRPGCVFDIF-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.06
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 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate?
The IUPAC name of 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate (CID 21335955) is 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate?
The canonical SMILES for 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1C1C3CC(C4C5CCC(C5)C34)C21.
What is the InChIKey of 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate?
The InChIKey is UKCDFRPGCVFDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-9(2)21(22)23-16-7-12-6-13(16)20-15-8-14(19(12)20)17-10-3-4-11(5-10)18(15)17/h10-20H,1,3-8H2,2H3.
What are the key properties of 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate?
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecanyl 2-methylprop-2-enoate is sourced from PubChem (CID 21335955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).