[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate

C15H24O2 — CID 122232898

IUPAC[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
SMILESC=C1[C@@H](OC(=O)C(C)CC)C[C@@]2(C(C)C)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-6-10(4)14(16)17-13-8-15(9(2)3)7-12(15)11(13)5/h9-10,12-13H,5-8H2,1-4H3/t10?,12-,13-,15+/m0/s1
InChIKeyHXJZQZHCRQMSRY-BTOSZEMVSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds4

About [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate

[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate (PubChem CID 122232898) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
PubChem CID122232898
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate
SMILESC=C1[C@@H](OC(=O)C(C)CC)C[C@@]2(C(C)C)C[C@@H]12
InChIInChI=1S/C15H24O2/c1-6-10(4)14(16)17-13-8-15(9(2)3)7-12(15)11(13)5/h9-10,12-13H,5-8H2,1-4H3/t10?,12-,13-,15+/m0/s1
InChIKeyHXJZQZHCRQMSRY-BTOSZEMVSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate with MolForge

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Related Compounds

[(1S,3R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 3,5-dinitrobenzoate
CID 101076184
(1,2,2,5-tetramethylcyclopentyl) 2-methylbutanoate
CID 18731038
(6-methoxyoxan-2-yl) 2-methylbutanoate
CID 18336315
(4,4-difluorocyclohexyl) 2-methylbutanoate
CID 167187480
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
[5-oxo-6-(trifluoromethyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
CID 58205702
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (2S)-2-methylbutanoate
CID 162997598
(2-ethyl-5-oxo-3-propan-2-yloxolan-3-yl) 2-methylbutanoate
CID 118546512
(4-methyl-1-propan-2-ylcyclohexyl) 2-methylbutanoate
CID 59445796
(4-propanoyloxycyclohexyl) 2-methylbutanoate
CID 91531963
piperidin-4-yl 2-methylbutanoate
CID 18987401
(1,1-dioxothian-4-yl) 2-methylbutanoate
CID 166570819

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate?
The IUPAC name of [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate (CID 122232898) is [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate.
What is the SMILES notation for [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate?
The canonical SMILES for [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate is C=C1[C@@H](OC(=O)C(C)CC)C[C@@]2(C(C)C)C[C@@H]12.
What is the InChIKey of [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate?
The InChIKey is HXJZQZHCRQMSRY-BTOSZEMVSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-10(4)14(16)17-13-8-15(9(2)3)7-12(15)11(13)5/h9-10,12-13H,5-8H2,1-4H3/t10?,12-,13-,15+/m0/s1.
What are the key properties of [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate?
[(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2-methylbutanoate is sourced from PubChem (CID 122232898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).