[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate

C21H36O2 — CID 50943567

IUPAC[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate
SMILESC=C(C)[C@@H]1CC=C(C)[C@@H](OC(=O)CCCCCCCCCC)C1
InChIInChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-13-21(22)23-20-16-19(17(2)3)15-14-18(20)4/h14,19-20H,2,5-13,15-16H2,1,3-4H3/t19-,20+/m1/s1
InChIKeyGYNOPPSFHQNOJL-UXHICEINSA-N
MW320.52 g/mol
LogP6.36
Rot. Bonds11

About [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate

[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate (PubChem CID 50943567) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate.

Molecular Properties

Compound Name[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate
PubChem CID50943567
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate
SMILESC=C(C)[C@@H]1CC=C(C)[C@@H](OC(=O)CCCCCCCCCC)C1
InChIInChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-13-21(22)23-20-16-19(17(2)3)15-14-18(20)4/h14,19-20H,2,5-13,15-16H2,1,3-4H3/t19-,20+/m1/s1
InChIKeyGYNOPPSFHQNOJL-UXHICEINSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] hexanoate
CID 137392250
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2,2-dimethylbutanoate
CID 126578927
[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-phenylacetate
CID 3085725
[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-butan-2-yl-4-methylhexanoate
CID 144949841
(4R,6S)-6-hept-1-ynyl-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 134977923
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) hexadecanoate
CID 70110092
cyclopropyl decanoate
CID 154321154
[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
[(1S)-2-methylcyclopent-2-en-1-yl] butanoate
CID 67826097
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
cyclobutyl pentadecanoate
CID 46229794

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate?
The IUPAC name of [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate (CID 50943567) is [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate.
What is the SMILES notation for [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate?
The canonical SMILES for [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate is C=C(C)[C@@H]1CC=C(C)[C@@H](OC(=O)CCCCCCCCCC)C1.
What is the InChIKey of [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate?
The InChIKey is GYNOPPSFHQNOJL-UXHICEINSA-N. The full InChI is InChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-13-21(22)23-20-16-19(17(2)3)15-14-18(20)4/h14,19-20H,2,5-13,15-16H2,1,3-4H3/t19-,20+/m1/s1.
What are the key properties of [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate?
[(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate has a molecular weight of 320.52 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] undecanoate is sourced from PubChem (CID 50943567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).