[(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol

C12H22O — CID 134686984

IUPAC[(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol
SMILESC/C=C/[C@@H]1[C@H](CO)[C@@]1(C)CCCC
InChIInChI=1S/C12H22O/c1-4-6-8-12(3)10(7-5-2)11(12)9-13/h5,7,10-11,13H,4,6,8-9H2,1-3H3/b7-5+/t10-,11+,12+/m1/s1
InChIKeyMCLOUSQNNHLGHD-QMQSDJBRSA-N
MW182.31 g/mol
LogP3.00
Rot. Bonds5

About [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol

[(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol (PubChem CID 134686984) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol
PubChem CID134686984
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name[(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol
SMILESC/C=C/[C@@H]1[C@H](CO)[C@@]1(C)CCCC
InChIInChI=1S/C12H22O/c1-4-6-8-12(3)10(7-5-2)11(12)9-13/h5,7,10-11,13H,4,6,8-9H2,1-3H3/b7-5+/t10-,11+,12+/m1/s1
InChIKeyMCLOUSQNNHLGHD-QMQSDJBRSA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol?
The IUPAC name of [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol (CID 134686984) is [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol.
What is the SMILES notation for [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol?
The canonical SMILES for [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol is C/C=C/[C@@H]1[C@H](CO)[C@@]1(C)CCCC.
What is the InChIKey of [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol?
The InChIKey is MCLOUSQNNHLGHD-QMQSDJBRSA-N. The full InChI is InChI=1S/C12H22O/c1-4-6-8-12(3)10(7-5-2)11(12)9-13/h5,7,10-11,13H,4,6,8-9H2,1-3H3/b7-5+/t10-,11+,12+/m1/s1.
What are the key properties of [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol?
[(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol has a molecular weight of 182.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-2-butyl-2-methyl-3-[(E)-prop-1-enyl]cyclopropyl]methanol is sourced from PubChem (CID 134686984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).