(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

C39H56O8 — CID 170853388

IUPAC(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C16H24O2.C12H14O4.C11H18O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3/h11-14H,2,4-9H2,1,3H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3
InChIKeySECSBLRKFVEJQE-UHFFFAOYSA-N
MW652.87 g/mol
LogP7.59
Rot. Bonds8

About (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate

(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (PubChem CID 170853388) has the molecular formula C39H56O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
PubChem CID170853388
Molecular FormulaC39H56O8
Molecular Weight652.87 g/mol
Exact Mass652.40
IUPAC Name(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C16H24O2.C12H14O4.C11H18O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3/h11-14H,2,4-9H2,1,3H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3
InChIKeySECSBLRKFVEJQE-UHFFFAOYSA-N
XLogP7.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate (CID 170853388) is (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
The InChIKey is SECSBLRKFVEJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C12H14O4.C11H18O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3/h11-14H,2,4-9H2,1,3H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate?
(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate has a molecular weight of 652.87 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 170853388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).