ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate

C17H28O3 — CID 134940812

IUPACethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)C1CC[C@@](CCC=C(C)C)(C(=O)OCC)C1O
InChIInChI=1S/C17H28O3/c1-6-20-16(19)17(10-7-8-12(2)3)11-9-14(13(4)5)15(17)18/h8,14-15,18H,4,6-7,9-11H2,1-3,5H3/t14?,15?,17-/m1/s1
InChIKeyLUHSODXAGKMAEU-VMBOVVBDSA-N
MW280.41 g/mol
LogP3.63
Rot. Bonds6

About ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate

ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 134940812) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
PubChem CID134940812
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)C1CC[C@@](CCC=C(C)C)(C(=O)OCC)C1O
InChIInChI=1S/C17H28O3/c1-6-20-16(19)17(10-7-8-12(2)3)11-9-14(13(4)5)15(17)18/h8,14-15,18H,4,6-7,9-11H2,1-3,5H3/t14?,15?,17-/m1/s1
InChIKeyLUHSODXAGKMAEU-VMBOVVBDSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.63
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

(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
CID 163188368
(E,2S)-2-cyclopentyl-6-fluoro-3-hydroxy-2-[(Z,1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
CID 70524787
ethyl (1R,2R,3S)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 24808685
ethyl (3R,3aR,8aR)-4-hydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulene-5-carboxylate
CID 71682849
methyl (1S,2R,3R)-1-((E)-5-acetoxypent-3-en-1-yl)-2-hydroxy-2-methyl-3-vinylcyclopentane-1-carboxylate
CID 129011729
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 (1R,3aS,12E)-9-hydroxy-1-(2-hydroxypropan-2-yl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,9,10,11-decahydrocyclopenta[11]annulene-10-carboxylate
CID 134836523
8-Hydroxybicyclo[3.2.1]oct-3-ene-1-carboxylic acid
CID 134845358
methyl (2S,3R)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
CID 134887112

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 134940812) is ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)C1CC[C@@](CCC=C(C)C)(C(=O)OCC)C1O.
What is the InChIKey of ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate?
The InChIKey is LUHSODXAGKMAEU-VMBOVVBDSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-20-16(19)17(10-7-8-12(2)3)11-9-14(13(4)5)15(17)18/h8,14-15,18H,4,6-7,9-11H2,1-3,5H3/t14?,15?,17-/m1/s1.
What are the key properties of ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate?
ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-hydroxy-1-(4-methylpent-3-enyl)-3-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 134940812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).