cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate

C13H18O3 — CID 129011747

IUPACcis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate
SMILESC=C=CC[C@]1(C(=O)OC)CCC(=C)[C@@]1(C)O
InChIInChI=1S/C13H18O3/c1-5-6-8-13(11(14)16-4)9-7-10(2)12(13,3)15/h6,15H,1-2,7-9H2,3-4H3/t12-,13-/m1/s1
InChIKeyQDYSXASFPYGPIN-CHWSQXEVSA-N
MW222.28 g/mol
LogP1.98
Rot. Bonds3

About cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate

cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate (PubChem CID 129011747) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate
PubChem CID129011747
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namecis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate
SMILESC=C=CC[C@]1(C(=O)OC)CCC(=C)[C@@]1(C)O
InChIInChI=1S/C13H18O3/c1-5-6-8-13(11(14)16-4)9-7-10(2)12(13,3)15/h6,15H,1-2,7-9H2,3-4H3/t12-,13-/m1/s1
InChIKeyQDYSXASFPYGPIN-CHWSQXEVSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate with MolForge

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Related Compounds

Methyl 3-(3,3-dimethylbut-1-en-2-yl)-7-fluoro-3-hydroxy-7-methyloctanoate
CID 58196002
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
methyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011737
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(penta-3,4-dien-1-yl)-3-vinylcyclopentane-1-carboxylate
CID 129011744
isopropyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011745
methyl (1S,2R,3S)-1-((Z)-hex-3-en-1-yl)-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
CID 129011746
methyl (1S,2R,3R)-2-hydroxy-3-isopropyl-2-methyl-1-(4-methylpent-3-en-1-yl)cyclopentane-1-carboxylate
CID 129011750
methyl (1S,2R,3S)-1-((E)-hex-3-en-1-yl)-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
CID 129011752
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-methyloctahydropentalene-1-carboxylate
CID 129011754
ethyl (3aR,8aS)-8a-hydroxy-2-methylidene-3,4,5,6,7,8-hexahydro-1H-azulene-3a-carboxylate
CID 134906609
methyl (3aS,8aS)-5-ethenyl-8a-hydroxy-1,2,3,4,7,8-hexahydroazulene-3a-carboxylate
CID 135039887
methyl 5-ethenyl-7a-hydroxy-2,3,4,7-tetrahydro-1H-indene-3a-carboxylate
CID 135040060

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate (CID 129011747) is cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate is C=C=CC[C@]1(C(=O)OC)CCC(=C)[C@@]1(C)O.
What is the InChIKey of cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate?
The InChIKey is QDYSXASFPYGPIN-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-6-8-13(11(14)16-4)9-7-10(2)12(13,3)15/h6,15H,1-2,7-9H2,3-4H3/t12-,13-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate?
cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-1-buta-2,3-dienyl-2-hydroxy-2-methyl-3-methylidenecyclopentane-1-carboxylate is sourced from PubChem (CID 129011747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).