[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate

C17H24O2 — CID 138643060

IUPAC[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
SMILESC=CC(=O)O[C@@]1(CC)C[C@@H]2C[C@H]1C1C3CCC(C3)C12
InChIInChI=1S/C17H24O2/c1-3-14(18)19-17(4-2)9-12-8-13(17)16-11-6-5-10(7-11)15(12)16/h3,10-13,15-16H,1,4-9H2,2H3/t10?,11?,12-,13-,15?,16?,17-/m0/s1
InChIKeyAULCCQRAYQTASJ-CWUKDZRSSA-N
MW260.38 g/mol
LogP3.57
Rot. Bonds3

About [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate

[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate (PubChem CID 138643060) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
PubChem CID138643060
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
SMILESC=CC(=O)O[C@@]1(CC)C[C@@H]2C[C@H]1C1C3CCC(C3)C12
InChIInChI=1S/C17H24O2/c1-3-14(18)19-17(4-2)9-12-8-13(17)16-11-6-5-10(7-11)15(12)16/h3,10-13,15-16H,1,4-9H2,2H3/t10?,11?,12-,13-,15?,16?,17-/m0/s1
InChIKeyAULCCQRAYQTASJ-CWUKDZRSSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.57
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 [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate?
The IUPAC name of [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate (CID 138643060) is [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate.
What is the SMILES notation for [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate?
The canonical SMILES for [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate is C=CC(=O)O[C@@]1(CC)C[C@@H]2C[C@H]1C1C3CCC(C3)C12.
What is the InChIKey of [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate?
The InChIKey is AULCCQRAYQTASJ-CWUKDZRSSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-14(18)19-17(4-2)9-12-8-13(17)16-11-6-5-10(7-11)15(12)16/h3,10-13,15-16H,1,4-9H2,2H3/t10?,11?,12-,13-,15?,16?,17-/m0/s1.
What are the key properties of [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate?
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate has a molecular weight of 260.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate is sourced from PubChem (CID 138643060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).