ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate

C14H22O2 — CID 11299013

IUPACethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
SMILESC=C(C)[C@@H]1CC[C@@](C)(CC(=O)OCC)C1=C
InChIInChI=1S/C14H22O2/c1-6-16-13(15)9-14(5)8-7-12(10(2)3)11(14)4/h12H,2,4,6-9H2,1,3,5H3/t12-,14-/m0/s1
InChIKeyAKAUBXMDACXMEL-JSGCOSHPSA-N
MW222.33 g/mol
LogP3.49
Rot. Bonds4

About ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate

ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate (PubChem CID 11299013) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
PubChem CID11299013
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate
SMILESC=C(C)[C@@H]1CC[C@@](C)(CC(=O)OCC)C1=C
InChIInChI=1S/C14H22O2/c1-6-16-13(15)9-14(5)8-7-12(10(2)3)11(14)4/h12H,2,4,6-9H2,1,3,5H3/t12-,14-/m0/s1
InChIKeyAKAUBXMDACXMEL-JSGCOSHPSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
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CID 443169
(3S,6R)-6-isopropenyl-3-methyloxepan-2-one
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(3R,6S)-6-isopropenyl-3-methyloxepan-2-one
CID 25201860
6-Isopropenyl-3-methyloxepan-2-one
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4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
CID 14682851
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630
methyl 2-[(1R)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420347
methyl 2-[(1S)-1,2-dimethyl-3-methylidenecyclopentyl]acetate
CID 162420348
3-(2-Neopentylallyl)tetrahydrofuran-2,5-dione
CID 2775293
2(3H)-Furanone, 4,5-dihydro-4-(2-methyl-3-methylenebut-4-yl)-
CID 549665

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate (CID 11299013) is ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate is C=C(C)[C@@H]1CC[C@@](C)(CC(=O)OCC)C1=C.
What is the InChIKey of ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate?
The InChIKey is AKAUBXMDACXMEL-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-16-13(15)9-14(5)8-7-12(10(2)3)11(14)4/h12H,2,4,6-9H2,1,3,5H3/t12-,14-/m0/s1.
What are the key properties of ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate?
ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate has a molecular weight of 222.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentyl]acetate is sourced from PubChem (CID 11299013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).