(1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol

C12H22O — CID 68614033

IUPAC(1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol
SMILESCC[C@H](O)C1(CC=C(C)C)CCC1
InChIInChI=1S/C12H22O/c1-4-11(13)12(7-5-8-12)9-6-10(2)3/h6,11,13H,4-5,7-9H2,1-3H3/t11-/m0/s1
InChIKeyZEAAZTDJVQXXNF-NSHDSACASA-N
MW182.31 g/mol
LogP3.28
Rot. Bonds4

About (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol

(1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol (PubChem CID 68614033) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol
PubChem CID68614033
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol
SMILESCC[C@H](O)C1(CC=C(C)C)CCC1
InChIInChI=1S/C12H22O/c1-4-11(13)12(7-5-8-12)9-6-10(2)3/h6,11,13H,4-5,7-9H2,1-3H3/t11-/m0/s1
InChIKeyZEAAZTDJVQXXNF-NSHDSACASA-N
XLogP3.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol?
The IUPAC name of (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol (CID 68614033) is (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol.
What is the SMILES notation for (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol?
The canonical SMILES for (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol is CC[C@H](O)C1(CC=C(C)C)CCC1.
What is the InChIKey of (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol?
The InChIKey is ZEAAZTDJVQXXNF-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O/c1-4-11(13)12(7-5-8-12)9-6-10(2)3/h6,11,13H,4-5,7-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol?
(1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol has a molecular weight of 182.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(3-methylbut-2-enyl)cyclobutyl]propan-1-ol is sourced from PubChem (CID 68614033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).