methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate

C17H20O3 — CID 10084626

IUPACmethyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CCO)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C17H20O3/c1-11(2)12-4-6-14-13(8-9-18)10-16(17(19)20-3)15(14)7-5-12/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyLAHHKNQZKMHRGA-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.24
Rot. Bonds4

About methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate

methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate (PubChem CID 10084626) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate
PubChem CID10084626
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate
SMILESCOC(=O)c1cc(CCO)c2ccc(C(C)C)ccc1-2
InChIInChI=1S/C17H20O3/c1-11(2)12-4-6-14-13(8-9-18)10-16(17(19)20-3)15(14)7-5-12/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyLAHHKNQZKMHRGA-UHFFFAOYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate?
The IUPAC name of methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate (CID 10084626) is methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate.
What is the SMILES notation for methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate?
The canonical SMILES for methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate is COC(=O)c1cc(CCO)c2ccc(C(C)C)ccc1-2.
What is the InChIKey of methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate?
The InChIKey is LAHHKNQZKMHRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-11(2)12-4-6-14-13(8-9-18)10-16(17(19)20-3)15(14)7-5-12/h4-7,10-11,18H,8-9H2,1-3H3.
What are the key properties of methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate?
methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate is sourced from PubChem (CID 10084626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).