(2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol

C12H22O — CID 102457489

IUPAC(2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol
SMILESCCCCCCC1=C(CC)C1CO
InChIInChI=1S/C12H22O/c1-3-5-6-7-8-11-10(4-2)12(11)9-13/h12-13H,3-9H2,1-2H3
InChIKeyRHWADYMEYGYJRG-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.29
Rot. Bonds7

About (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol

(2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol (PubChem CID 102457489) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol.

Molecular Properties

Compound Name(2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol
PubChem CID102457489
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol
SMILESCCCCCCC1=C(CC)C1CO
InChIInChI=1S/C12H22O/c1-3-5-6-7-8-11-10(4-2)12(11)9-13/h12-13H,3-9H2,1-2H3
InChIKeyRHWADYMEYGYJRG-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol?
The IUPAC name of (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol (CID 102457489) is (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol.
What is the SMILES notation for (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol?
The canonical SMILES for (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol is CCCCCCC1=C(CC)C1CO.
What is the InChIKey of (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol?
The InChIKey is RHWADYMEYGYJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-5-6-7-8-11-10(4-2)12(11)9-13/h12-13H,3-9H2,1-2H3.
What are the key properties of (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol?
(2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol has a molecular weight of 182.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-hexylcycloprop-2-en-1-yl)methanol is sourced from PubChem (CID 102457489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).