methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate

C14H24O2 — CID 11020552

IUPACmethyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate
SMILESCOC(=O)C[C@@H](C)[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C14H24O2/c1-10-7-6-8-14(3,4)13(10)11(2)9-12(15)16-5/h7,11,13H,6,8-9H2,1-5H3/t11-,13-/m1/s1
InChIKeyAQQBGKKFEZMFRS-DGCLKSJQSA-N
MW224.34 g/mol
LogP3.57
Rot. Bonds3

About methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate

methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate (PubChem CID 11020552) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate
PubChem CID11020552
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namemethyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate
SMILESCOC(=O)C[C@@H](C)[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C14H24O2/c1-10-7-6-8-14(3,4)13(10)11(2)9-12(15)16-5/h7,11,13H,6,8-9H2,1-5H3/t11-,13-/m1/s1
InChIKeyAQQBGKKFEZMFRS-DGCLKSJQSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate with MolForge

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Related Compounds

4-hydroxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
CID 11042032
(1S,3R)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butane-1,3-diol
CID 11846611
methyl 2-[(1S)-2-iodo-6,6-dimethylcyclohex-2-en-1-yl]acetate
CID 11666698
[[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]amino]thiourea
CID 4289432
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
3-anilino-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one;oxalic acid
CID 52997829
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate
CID 142252434
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
CID 134872489
6-(3-methoxybut-1-enyl)-1,5,5-trimethylcyclohexene
CID 54139758

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate?
The IUPAC name of methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate (CID 11020552) is methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate is COC(=O)C[C@@H](C)[C@H]1C(C)=CCCC1(C)C.
What is the InChIKey of methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate?
The InChIKey is AQQBGKKFEZMFRS-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H24O2/c1-10-7-6-8-14(3,4)13(10)11(2)9-12(15)16-5/h7,11,13H,6,8-9H2,1-5H3/t11-,13-/m1/s1.
What are the key properties of methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate?
methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate has a molecular weight of 224.34 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 methyl (3R)-3-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butanoate is sourced from PubChem (CID 11020552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).