[(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol

C15H28O — CID 134686940

IUPAC[(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol
SMILES[2H]C([2H])(O)[C@H]1[C@@H](/C=C\CCCC)[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/i12D2
InChIKeySDQVRNNQEOOCAU-SWXRRYQVSA-N
MW226.40 g/mol
LogP4.17
Rot. Bonds8

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

[(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol (PubChem CID 134686940) has the molecular formula C15H28O and a molecular weight of 226.40 g/mol. Its IUPAC name is [(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol.

Molecular Properties

Compound Name[(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol
PubChem CID134686940
Molecular FormulaC15H28O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name[(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol
SMILES[2H]C([2H])(O)[C@H]1[C@@H](/C=C\CCCC)[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/i12D2
InChIKeySDQVRNNQEOOCAU-SWXRRYQVSA-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 ≤ 500226.40
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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CID 103212
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alpha-Ethyl-3-cyclooctene-1-methanol
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Bicyclo[4.1.0]hept-4-ene-3-methanol, 4,7,7-trimethyl-
CID 85800
2-Cyclohexene-1-propanol, alpha,2,6,6-tetramethyl-
CID 166894
[(1R,4Z,8E,10R)-8,11,11-trimethyl-4-bicyclo[8.1.0]undeca-4,8-dienyl]methanol
CID 162648692
Partheniol
CID 76315918
2-Cyclohexene-1-methanol, 4-(1-methylethyl)-
CID 564463

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol?
The IUPAC name of [(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol (CID 134686940) is [(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol.
What is the SMILES notation for [(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol?
The canonical SMILES for [(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol is [2H]C([2H])(O)[C@H]1[C@@H](/C=C\CCCC)[C@]1(C)CCCC.
What is the InChIKey of [(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol?
The InChIKey is SDQVRNNQEOOCAU-SWXRRYQVSA-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/i12D2.
What are the key properties of [(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol?
[(1S,2S,3R)-2-butyl-3-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol has a molecular weight of 226.40 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-[(Z)-hex-1-enyl]-2-methylcyclopropyl]-dideuteriomethanol is sourced from PubChem (CID 134686940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).