[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate

C23H38O3 — CID 10594845

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate
SMILESCCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C1CCCC1
InChIInChI=1S/C23H38O3/c1-5-6-7-10-15-25-22(19-11-8-9-12-19)23(24)26-21-16-18(4)13-14-20(21)17(2)3/h7,10,17-18,20-21H,5-6,8-9,11-16H2,1-4H3/b10-7+/t18-,20+,21-/m1/s1
InChIKeyZAFFMLIUTVGMSO-XVSGYTDCSA-N
MW362.55 g/mol
LogP6.19
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate (PubChem CID 10594845) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate
PubChem CID10594845
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate
SMILESCCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C1CCCC1
InChIInChI=1S/C23H38O3/c1-5-6-7-10-15-25-22(19-11-8-9-12-19)23(24)26-21-16-18(4)13-14-20(21)17(2)3/h7,10,17-18,20-21H,5-6,8-9,11-16H2,1-4H3/b10-7+/t18-,20+,21-/m1/s1
InChIKeyZAFFMLIUTVGMSO-XVSGYTDCSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10544870
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(Z)-hex-2-enoxy]acetate
CID 10594844
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10664645
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(cyclopenten-1-yl)-2-[(E)-hex-2-enoxy]acetate
CID 10690051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(Z)-hex-2-enoxy]-3-methylbut-3-enoate
CID 10735627
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(E)-hex-2-enoxy]-3-methylbut-2-enoate
CID 10735628
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(Z)-hex-2-enoxy]acetate
CID 10761170
6-Menthoxyacetyloxymethyl-4-pyrone
CID 129853264
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-ethenyl-5-[(E)-pent-3-enyl]-2,3-dihydrofuran-4-carboxylate
CID 134972875
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] 2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 134722462
(2E,6E,10E)-1-(2alpha-Isopropyl-5beta-methylcyclohexoxyacetyloxy)-14-isopropenyl-3,7,11-trimethylcyclotetradecatriene
CID 138404326
methyl 2,4-diacetyloxy-3-methyl-4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]but-2-enoate
CID 53902606

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate (CID 10594845) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate is CCC/C=C/COC(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)=C1CCCC1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate?
The InChIKey is ZAFFMLIUTVGMSO-XVSGYTDCSA-N. The full InChI is InChI=1S/C23H38O3/c1-5-6-7-10-15-25-22(19-11-8-9-12-19)23(24)26-21-16-18(4)13-14-20(21)17(2)3/h7,10,17-18,20-21H,5-6,8-9,11-16H2,1-4H3/b10-7+/t18-,20+,21-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate has a molecular weight of 362.55 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyclopentylidene-2-[(E)-hex-2-enoxy]acetate is sourced from PubChem (CID 10594845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).