[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate

C20H30O2 — CID 162866706

IUPAC[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate
SMILESCC=CC=CCCC=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C20H30O2/c1-5-6-7-8-9-10-11-12-18(21)22-17-15-16-13-14-20(17,4)19(16,2)3/h5-8,11-12,16-17H,9-10,13-15H2,1-4H3/t16-,17-,20+/m0/s1
InChIKeyKYBKYVNAFVMTMY-ABSDTBQOSA-N
MW302.46 g/mol
LogP5.21
Rot. Bonds6

About [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate (PubChem CID 162866706) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate.

Molecular Properties

Compound Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate
PubChem CID162866706
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate
SMILESCC=CC=CCCC=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C20H30O2/c1-5-6-7-8-9-10-11-12-18(21)22-17-15-16-13-14-20(17,4)19(16,2)3/h5-8,11-12,16-17H,9-10,13-15H2,1-4H3/t16-,17-,20+/m0/s1
InChIKeyKYBKYVNAFVMTMY-ABSDTBQOSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate?
The IUPAC name of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate (CID 162866706) is [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate.
What is the SMILES notation for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate?
The canonical SMILES for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate is CC=CC=CCCC=CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate?
The InChIKey is KYBKYVNAFVMTMY-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-6-7-8-9-10-11-12-18(21)22-17-15-16-13-14-20(17,4)19(16,2)3/h5-8,11-12,16-17H,9-10,13-15H2,1-4H3/t16-,17-,20+/m0/s1.
What are the key properties of [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate?
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate has a molecular weight of 302.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] deca-2,6,8-trienoate is sourced from PubChem (CID 162866706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).