trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate

C18H32O3 — CID 101241464

IUPACtrans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate
SMILESCCCCO[C@H]1C[C@@H]1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C18H32O3/c1-5-6-9-20-16-11-15(16)18(19)21-17-10-13(4)7-8-14(17)12(2)3/h12-17H,5-11H2,1-4H3/t13-,14+,15-,16-,17-/m0/s1
InChIKeyQRAHSZWGGRXAOX-QEOTZNIISA-N
MW296.45 g/mol
LogP4.20
Rot. Bonds7

About trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate

trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate (PubChem CID 101241464) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate
PubChem CID101241464
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nametrans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate
SMILESCCCCO[C@H]1C[C@@H]1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C18H32O3/c1-5-6-9-20-16-11-15(16)18(19)21-17-10-13(4)7-8-14(17)12(2)3/h12-17H,5-11H2,1-4H3/t13-,14+,15-,16-,17-/m0/s1
InChIKeyQRAHSZWGGRXAOX-QEOTZNIISA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
2-O-(5-methyl-2-propan-2-ylcyclohexyl) 1-O-pentyl oxalate
CID 6421326
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514

Frequently Asked Questions

What is the IUPAC name of trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate?
The IUPAC name of trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate (CID 101241464) is trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate is CCCCO[C@H]1C[C@@H]1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate?
The InChIKey is QRAHSZWGGRXAOX-QEOTZNIISA-N. The full InChI is InChI=1S/C18H32O3/c1-5-6-9-20-16-11-15(16)18(19)21-17-10-13(4)7-8-14(17)12(2)3/h12-17H,5-11H2,1-4H3/t13-,14+,15-,16-,17-/m0/s1.
What are the key properties of trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate?
trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-butoxycyclopropane-1-carboxylate is sourced from PubChem (CID 101241464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).