3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol

C19H18Cl2O — CID 122696685

IUPAC3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol
SMILESOCCCC1CC2c3c(Cl)cccc3C1c1cccc(Cl)c12
InChIInChI=1S/C19H18Cl2O/c20-15-7-1-5-12-17-11(4-3-9-22)10-14(18(12)15)19-13(17)6-2-8-16(19)21/h1-2,5-8,11,14,17,22H,3-4,9-10H2
InChIKeyXYTBEVULCFXPOH-UHFFFAOYSA-N
MW333.26 g/mol
LogP5.36
Rot. Bonds3

About 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol

3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol (PubChem CID 122696685) has the molecular formula C19H18Cl2O and a molecular weight of 333.26 g/mol. Its IUPAC name is 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol.

Molecular Properties

Compound Name3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol
PubChem CID122696685
Molecular FormulaC19H18Cl2O
Molecular Weight333.26 g/mol
Exact Mass332.07
IUPAC Name3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol
SMILESOCCCC1CC2c3c(Cl)cccc3C1c1cccc(Cl)c12
InChIInChI=1S/C19H18Cl2O/c20-15-7-1-5-12-17-11(4-3-9-22)10-14(18(12)15)19-13(17)6-2-8-16(19)21/h1-2,5-8,11,14,17,22H,3-4,9-10H2
InChIKeyXYTBEVULCFXPOH-UHFFFAOYSA-N
XLogP5.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol?
The IUPAC name of 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol (CID 122696685) is 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol.
What is the SMILES notation for 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol?
The canonical SMILES for 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol is OCCCC1CC2c3c(Cl)cccc3C1c1cccc(Cl)c12.
What is the InChIKey of 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol?
The InChIKey is XYTBEVULCFXPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O/c20-15-7-1-5-12-17-11(4-3-9-22)10-14(18(12)15)19-13(17)6-2-8-16(19)21/h1-2,5-8,11,14,17,22H,3-4,9-10H2.
What are the key properties of 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol?
3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol has a molecular weight of 333.26 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl)propan-1-ol is sourced from PubChem (CID 122696685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).