(5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate

C18H26O2 — CID 90979096

IUPAC(5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC2C3CC1C2C1CCC3C1
InChIInChI=1S/C18H26O2/c1-4-18(20-17(19)10(2)3)9-14-13-8-15(18)16(14)12-6-5-11(13)7-12/h11-16H,2,4-9H2,1,3H3
InChIKeyLMSIHPBAULSISY-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.96
Rot. Bonds3

About (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate

(5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate (PubChem CID 90979096) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate
PubChem CID90979096
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC2C3CC1C2C1CCC3C1
InChIInChI=1S/C18H26O2/c1-4-18(20-17(19)10(2)3)9-14-13-8-15(18)16(14)12-6-5-11(13)7-12/h11-16H,2,4-9H2,1,3H3
InChIKeyLMSIHPBAULSISY-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate?
The IUPAC name of (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate (CID 90979096) is (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate?
The canonical SMILES for (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CC2C3CC1C2C1CCC3C1.
What is the InChIKey of (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate?
The InChIKey is LMSIHPBAULSISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-4-18(20-17(19)10(2)3)9-14-13-8-15(18)16(14)12-6-5-11(13)7-12/h11-16H,2,4-9H2,1,3H3.
What are the key properties of (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate?
(5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate has a molecular weight of 274.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-5-tetracyclo[7.2.1.02,6.03,8]dodecanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 90979096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).