[(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol

C15H28O — CID 134686937

IUPAC[(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol
SMILESCCCC/C=C/[C@@H]1[C@H](CO)[C@@]1(C)CCCC
InChIInChI=1S/C15H28O/c1-4-6-8-9-10-13-14(12-16)15(13,3)11-7-5-2/h9-10,13-14,16H,4-8,11-12H2,1-3H3/b10-9+/t13-,14+,15+/m1/s1
InChIKeySDQVRNNQEOOCAU-QQCCPQOUSA-N
MW224.39 g/mol
LogP4.17
Rot. Bonds8

About [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol

[(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol (PubChem CID 134686937) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol
PubChem CID134686937
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name[(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol
SMILESCCCC/C=C/[C@@H]1[C@H](CO)[C@@]1(C)CCCC
InChIInChI=1S/C15H28O/c1-4-6-8-9-10-13-14(12-16)15(13,3)11-7-5-2/h9-10,13-14,16H,4-8,11-12H2,1-3H3/b10-9+/t13-,14+,15+/m1/s1
InChIKeySDQVRNNQEOOCAU-QQCCPQOUSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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[(1R,4Z,8E,10R)-8,11,11-trimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methanol
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Partheniol
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol?
The IUPAC name of [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol (CID 134686937) is [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol.
What is the SMILES notation for [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol?
The canonical SMILES for [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol is CCCC/C=C/[C@@H]1[C@H](CO)[C@@]1(C)CCCC.
What is the InChIKey of [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol?
The InChIKey is SDQVRNNQEOOCAU-QQCCPQOUSA-N. The full InChI is InChI=1S/C15H28O/c1-4-6-8-9-10-13-14(12-16)15(13,3)11-7-5-2/h9-10,13-14,16H,4-8,11-12H2,1-3H3/b10-9+/t13-,14+,15+/m1/s1.
What are the key properties of [(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol?
[(1S,2S,3R)-2-butyl-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol has a molecular weight of 224.39 g/mol, XLogP of 4.17, 8 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-3-[(E)-hex-1-enyl]-2-methylcyclopropyl]methanol is sourced from PubChem (CID 134686937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).