(1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid

C16H26O4 — CID 23253115

IUPAC(1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]1(CCC1(C)OCCO1)C(=O)O
InChIInChI=1S/C16H26O4/c1-11(2)13-6-5-12(3)16(13,14(17)18)8-7-15(4)19-9-10-20-15/h12-13H,1,5-10H2,2-4H3,(H,17,18)/t12-,13+,16+/m1/s1
InChIKeyHMTBKRWRALVQNT-WWGRRREGSA-N
MW282.38 g/mol
LogP3.22
Rot. Bonds5

About (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid

(1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid (PubChem CID 23253115) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid
PubChem CID23253115
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@@H](C)[C@]1(CCC1(C)OCCO1)C(=O)O
InChIInChI=1S/C16H26O4/c1-11(2)13-6-5-12(3)16(13,14(17)18)8-7-15(4)19-9-10-20-15/h12-13H,1,5-10H2,2-4H3,(H,17,18)/t12-,13+,16+/m1/s1
InChIKeyHMTBKRWRALVQNT-WWGRRREGSA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(3'aR,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]pent-4-enoate
CID 24754361
dimethyl (3S)-3-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135006376
Methyl 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-methylenecyclopentanecarboxylate
CID 539518
(1R,2R,5R)-1-(1,3-dioxolan-2-ylmethyl)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid
CID 56595626
2,2-diacetyloxy-4-[(3R)-3-[[(1R,2S)-2-[4-(3-methylcyclopentyl)butyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]butanoic acid
CID 54480040
Ethyl 8-(3-methyl-2-methylidenepentyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 123551442
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 155284155
4-Hydroxybutyl 3-(1-hydroxy-2-methylprop-2-enyl)-2,2,3-trimethylcyclopentane-1-carboxylate
CID 169902523
5-Hydroxypentyl 3-(1-hydroxy-2-methylprop-2-enyl)-2,2,3-trimethylcyclopentane-1-carboxylate
CID 169902530
methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 10587831
methyl 2-[(8S,9R)-9-(2-methylidenebutyl)-1,4-dioxaspiro[4.4]nonan-8-yl]but-3-enoate
CID 10946323
Ethyl 2-(7-methyl-8-methylidene-1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 11346206

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid (CID 23253115) is (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid is C=C(C)[C@@H]1CC[C@@H](C)[C@]1(CCC1(C)OCCO1)C(=O)O.
What is the InChIKey of (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid?
The InChIKey is HMTBKRWRALVQNT-WWGRRREGSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(2)13-6-5-12(3)16(13,14(17)18)8-7-15(4)19-9-10-20-15/h12-13H,1,5-10H2,2-4H3,(H,17,18)/t12-,13+,16+/m1/s1.
What are the key properties of (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid?
(1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-5-prop-1-en-2-ylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 23253115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).