methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate

C13H22O3 — CID 129011737

IUPACmethyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@H](C)[C@@]1(C)O
InChIInChI=1S/C13H22O3/c1-5-6-8-13(11(14)16-4)9-7-10(2)12(13,3)15/h5,10,15H,1,6-9H2,2-4H3/t10-,12+,13+/m0/s1
InChIKeyCYGVBVUZSTWGDY-CYZMBNFOSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds4

About methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate

methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate (PubChem CID 129011737) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
PubChem CID129011737
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
SMILESC=CCC[C@]1(C(=O)OC)CC[C@H](C)[C@@]1(C)O
InChIInChI=1S/C13H22O3/c1-5-6-8-13(11(14)16-4)9-7-10(2)12(13,3)15/h5,10,15H,1,6-9H2,2-4H3/t10-,12+,13+/m0/s1
InChIKeyCYGVBVUZSTWGDY-CYZMBNFOSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630
Ethyl 2-(1-hydroxycyclopentyl)-3-butenoate
CID 10330364
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
methyl 2-[(1R,2R,5R)-5-hydroxy-3,3-dimethyl-2-prop-2-enylcyclopentyl]acetate
CID 14482482
cis-dimethyl (2S,4R)-4-ethenyl-3-methylidene-2-pentylcyclopentane-1,1-dicarboxylate
CID 102368832
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-vinyloctahydropentalene-1-carboxylate
CID 129011730
methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-((E)-hex-3-en-1-yl)-6a-hydroxy-5-methyloctahydropentalene-1-carboxylate
CID 129011735
methyl (1S,3aR,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5,5-dimethyloctahydropentalene-1-carboxylate
CID 129011739
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-isopropyloctahydropentalene-1-carboxylate
CID 129011743
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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate (CID 129011737) is methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate is C=CCC[C@]1(C(=O)OC)CC[C@H](C)[C@@]1(C)O.
What is the InChIKey of methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
The InChIKey is CYGVBVUZSTWGDY-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-8-13(11(14)16-4)9-7-10(2)12(13,3)15/h5,10,15H,1,6-9H2,2-4H3/t10-,12+,13+/m0/s1.
What are the key properties of methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate?
methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S)-1-but-3-enyl-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 129011737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).