2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

C18H15IO — CID 138624557

IUPAC2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESC#CC1(O)c2cc(C)ccc2CCc2ccc(I)cc21
InChIInChI=1S/C18H15IO/c1-3-18(20)16-10-12(2)4-5-13(16)6-7-14-8-9-15(19)11-17(14)18/h1,4-5,8-11,20H,6-7H2,2H3
InChIKeyHXZMIMLCFUDYTI-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.57
Rot. Bonds

About 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (PubChem CID 138624557) has the molecular formula C18H15IO and a molecular weight of 374.22 g/mol. Its IUPAC name is 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.

Molecular Properties

Compound Name2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
PubChem CID138624557
Molecular FormulaC18H15IO
Molecular Weight374.22 g/mol
Exact Mass374.02
IUPAC Name2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESC#CC1(O)c2cc(C)ccc2CCc2ccc(I)cc21
InChIInChI=1S/C18H15IO/c1-3-18(20)16-10-12(2)4-5-13(16)6-7-14-8-9-15(19)11-17(14)18/h1,4-5,8-11,20H,6-7H2,2H3
InChIKeyHXZMIMLCFUDYTI-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
CID 87850970
3,3-difluoro-5-methyl-1,2-dihydroindene
CID 84717285
2,7-dimethyl-9,10-dihydrophenanthrene
CID 23550290
7-methylspiro[3,4-dihydronaphthalene-1,1'-cyclopropane]-2-one
CID 115010920
1,1,7-trimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 115010757
2-iodo-7-methyl-9,9-bis(pent-4-enyl)fluorene
CID 135164402
(1S,2R)-2',7'-dimethylspiro[cyclopentane-4,9'-fluorene]-1,2-diol
CID 155076011
9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7,9-trimethylfluorene
CID 157283821
3-butyl-3,5-dimethyl-1,2-dihydroindene
CID 59994805
3,5-dimethyl-3-propan-2-yl-1,2-dihydroindene
CID 169145342
3,10-dimethyl-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene
CID 21042275
1-(2,3-dihydro-1-benzofuran-7-yl)-6-methyl-2,3-dihydroinden-1-ol
CID 114743658

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The IUPAC name of 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (CID 138624557) is 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.
What is the SMILES notation for 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The canonical SMILES for 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is C#CC1(O)c2cc(C)ccc2CCc2ccc(I)cc21.
What is the InChIKey of 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The InChIKey is HXZMIMLCFUDYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IO/c1-3-18(20)16-10-12(2)4-5-13(16)6-7-14-8-9-15(19)11-17(14)18/h1,4-5,8-11,20H,6-7H2,2H3.
What are the key properties of 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol has a molecular weight of 374.22 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-iodo-14-methyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is sourced from PubChem (CID 138624557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).