ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane

C19H32O2 — CID 91494272

IUPACethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESC1CC2CC1C1C3CCC(C3)C21.C=C(C)C(=O)OC.CC
InChIInChI=1S/C12H18.C5H8O2.C2H6/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-4(2)5(6)7-3;1-2/h7-12H,1-6H2;1H2,2-3H3;1-2H3
InChIKeyLJLREQASFAOEIS-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.84
Rot. Bonds1

About ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane

ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 91494272) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Nameethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID91494272
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Nameethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESC1CC2CC1C1C3CCC(C3)C21.C=C(C)C(=O)OC.CC
InChIInChI=1S/C12H18.C5H8O2.C2H6/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-4(2)5(6)7-3;1-2/h7-12H,1-6H2;1H2,2-3H3;1-2H3
InChIKeyLJLREQASFAOEIS-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.84
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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Related Compounds

azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
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CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
methyl 2-methylprop-2-enoate;oxiran-2-ol
CID 174515901
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
CID 87195360
cyclopropanone;methyl 2-methylprop-2-enoate
CID 69017086
cyclopentyl acetate;methyl 2-methylprop-2-enoate
CID 174985649

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane (CID 91494272) is ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane is C1CC2CC1C1C3CCC(C3)C21.C=C(C)C(=O)OC.CC.
What is the InChIKey of ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is LJLREQASFAOEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C5H8O2.C2H6/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;1-4(2)5(6)7-3;1-2/h7-12H,1-6H2;1H2,2-3H3;1-2H3.
What are the key properties of ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane?
ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 292.46 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methylprop-2-enoate;tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 91494272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).