ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate

C18H30O3 — CID 135072835

IUPACethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)[C@@](C)(O)[C@@H]1[C@H](C)CC[C@H]1C(=C)C
InChIInChI=1S/C18H30O3/c1-7-9-15(17(19)21-8-2)18(6,20)16-13(5)10-11-14(16)12(3)4/h7,13-16,20H,1,3,8-11H2,2,4-6H3/t13-,14+,15?,16-,18-/m1/s1
InChIKeyOZKAFZJSJDIGGY-BJLQQYENSA-N
MW294.44 g/mol
LogP3.73
Rot. Bonds7

About ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate

ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate (PubChem CID 135072835) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate
PubChem CID135072835
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Nameethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate
SMILESC=CCC(C(=O)OCC)[C@@](C)(O)[C@@H]1[C@H](C)CC[C@H]1C(=C)C
InChIInChI=1S/C18H30O3/c1-7-9-15(17(19)21-8-2)18(6,20)16-13(5)10-11-14(16)12(3)4/h7,13-16,20H,1,3,8-11H2,2,4-6H3/t13-,14+,15?,16-,18-/m1/s1
InChIKeyOZKAFZJSJDIGGY-BJLQQYENSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate with MolForge

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Related Compounds

Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
Ethyl 2-(1-hydroxycyclopentyl)-3-butenoate
CID 10330364
Ethyl 2-hydroxy-2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 11805414
ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate
CID 71682849
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-vinyloctahydropentalene-1-carboxylate
CID 129011730
methyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011737
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate?
The IUPAC name of ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate (CID 135072835) is ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate is C=CCC(C(=O)OCC)[C@@](C)(O)[C@@H]1[C@H](C)CC[C@H]1C(=C)C.
What is the InChIKey of ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate?
The InChIKey is OZKAFZJSJDIGGY-BJLQQYENSA-N. The full InChI is InChI=1S/C18H30O3/c1-7-9-15(17(19)21-8-2)18(6,20)16-13(5)10-11-14(16)12(3)4/h7,13-16,20H,1,3,8-11H2,2,4-6H3/t13-,14+,15?,16-,18-/m1/s1.
What are the key properties of ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate?
ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate has a molecular weight of 294.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-hydroxy-1-[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]ethyl]pent-4-enoate is sourced from PubChem (CID 135072835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).