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

C16H30O — CID 67406943

IUPAC(3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol
SMILESCCCC[C@@](O)(CC)C1(CC=C(C)C)CCC1
InChIInChI=1S/C16H30O/c1-5-7-12-16(17,6-2)15(10-8-11-15)13-9-14(3)4/h9,17H,5-8,10-13H2,1-4H3/t16-/m0/s1
InChIKeyLKMJLLHZUPKZSG-INIZCTEOSA-N
MW238.41 g/mol
LogP4.84
Rot. Bonds7

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

(3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol (PubChem CID 67406943) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol.

Molecular Properties

Compound Name(3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol
PubChem CID67406943
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name(3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol
SMILESCCCC[C@@](O)(CC)C1(CC=C(C)C)CCC1
InChIInChI=1S/C16H30O/c1-5-7-12-16(17,6-2)15(10-8-11-15)13-9-14(3)4/h9,17H,5-8,10-13H2,1-4H3/t16-/m0/s1
InChIKeyLKMJLLHZUPKZSG-INIZCTEOSA-N
XLogP4.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.84
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 (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol?
The IUPAC name of (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol (CID 67406943) is (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol.
What is the SMILES notation for (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol?
The canonical SMILES for (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol is CCCC[C@@](O)(CC)C1(CC=C(C)C)CCC1.
What is the InChIKey of (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol?
The InChIKey is LKMJLLHZUPKZSG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30O/c1-5-7-12-16(17,6-2)15(10-8-11-15)13-9-14(3)4/h9,17H,5-8,10-13H2,1-4H3/t16-/m0/s1.
What are the key properties of (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol?
(3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol has a molecular weight of 238.41 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(3-methylbut-2-enyl)cyclobutyl]heptan-3-ol is sourced from PubChem (CID 67406943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).