3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol

C19H21ClO — CID 134172526

IUPAC3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol
SMILESCC#Cc1cc(Cl)c(C2=C(O)C3CCC(C2)C3)c(CC)c1
InChIInChI=1S/C19H21ClO/c1-3-5-12-8-14(4-2)18(17(20)11-12)16-10-13-6-7-15(9-13)19(16)21/h8,11,13,15,21H,4,6-7,9-10H2,1-2H3
InChIKeyYERBMLFTJVSGRV-UHFFFAOYSA-N
MW300.83 g/mol
LogP5.36
Rot. Bonds2

About 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol

3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol (PubChem CID 134172526) has the molecular formula C19H21ClO and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol.

Molecular Properties

Compound Name3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol
PubChem CID134172526
Molecular FormulaC19H21ClO
Molecular Weight300.83 g/mol
Exact Mass300.13
IUPAC Name3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol
SMILESCC#Cc1cc(Cl)c(C2=C(O)C3CCC(C2)C3)c(CC)c1
InChIInChI=1S/C19H21ClO/c1-3-5-12-8-14(4-2)18(17(20)11-12)16-10-13-6-7-15(9-13)19(16)21/h8,11,13,15,21H,4,6-7,9-10H2,1-2H3
InChIKeyYERBMLFTJVSGRV-UHFFFAOYSA-N
XLogP5.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol?
The IUPAC name of 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol (CID 134172526) is 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol.
What is the SMILES notation for 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol?
The canonical SMILES for 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol is CC#Cc1cc(Cl)c(C2=C(O)C3CCC(C2)C3)c(CC)c1.
What is the InChIKey of 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol?
The InChIKey is YERBMLFTJVSGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO/c1-3-5-12-8-14(4-2)18(17(20)11-12)16-10-13-6-7-15(9-13)19(16)21/h8,11,13,15,21H,4,6-7,9-10H2,1-2H3.
What are the key properties of 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol?
3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol has a molecular weight of 300.83 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-ethyl-4-prop-1-ynylphenyl)bicyclo[3.2.1]oct-2-en-2-ol is sourced from PubChem (CID 134172526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).