1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid

C18H19ClO3 — CID 150389301

IUPAC1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Oc2cc(Cl)ccc2C2=CCC3(CC2)CC3)CC1
InChIInChI=1S/C18H19ClO3/c19-13-1-2-14(12-3-5-17(6-4-12)7-8-17)15(11-13)22-18(9-10-18)16(20)21/h1-3,11H,4-10H2,(H,20,21)
InChIKeyHBIZYOICHKXTLE-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.68
Rot. Bonds4

About 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid

1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid (PubChem CID 150389301) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid
PubChem CID150389301
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Oc2cc(Cl)ccc2C2=CCC3(CC2)CC3)CC1
InChIInChI=1S/C18H19ClO3/c19-13-1-2-14(12-3-5-17(6-4-12)7-8-17)15(11-13)22-18(9-10-18)16(20)21/h1-3,11H,4-10H2,(H,20,21)
InChIKeyHBIZYOICHKXTLE-UHFFFAOYSA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid (CID 150389301) is 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid is O=C(O)C1(Oc2cc(Cl)ccc2C2=CCC3(CC2)CC3)CC1.
What is the InChIKey of 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid?
The InChIKey is HBIZYOICHKXTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c19-13-1-2-14(12-3-5-17(6-4-12)7-8-17)15(11-13)22-18(9-10-18)16(20)21/h1-3,11H,4-10H2,(H,20,21).
What are the key properties of 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid?
1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid has a molecular weight of 318.80 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-spiro[2.5]oct-6-en-6-ylphenoxy)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 150389301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).