2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol

C23H28O2 — CID 175240199

IUPAC2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol
SMILESCCCCCCO.c1ccc2cc3c(CC4CO4)cccc3cc2c1
InChIInChI=1S/C17H14O.C6H14O/c1-2-5-13-10-17-14(8-12(13)4-1)6-3-7-15(17)9-16-11-18-16;1-2-3-4-5-6-7/h1-8,10,16H,9,11H2;7H,2-6H2,1H3
InChIKeyMWDPBBLVYOIDCF-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.49
Rot. Bonds6

About 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol

2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol (PubChem CID 175240199) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol.

Molecular Properties

Compound Name2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol
PubChem CID175240199
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol
SMILESCCCCCCO.c1ccc2cc3c(CC4CO4)cccc3cc2c1
InChIInChI=1S/C17H14O.C6H14O/c1-2-5-13-10-17-14(8-12(13)4-1)6-3-7-15(17)9-16-11-18-16;1-2-3-4-5-6-7/h1-8,10,16H,9,11H2;7H,2-6H2,1H3
InChIKeyMWDPBBLVYOIDCF-UHFFFAOYSA-N
XLogP5.49
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

anthracene;hexan-1-ol
CID 174457209
1-dodecylpentacene
CID 141370235
lithium;1-hexylanthracene;hydride
CID 174350658
4-tetracen-1-ylbutan-1-ol
CID 87369368
2-[[1-(oxiran-2-ylmethyl)anthracen-2-yl]methyl]oxirane
CID 174458994
dihydroxy(oxo)phosphanium;1-icosylanthracene
CID 87504793
naphthalene;octan-1-ol
CID 90016891
1-(cyclononylmethyl)anthracene
CID 173272600
2-(anthracen-9-ylmethyl)oxirane
CID 54367420
octan-1-ol;1,2-xylene
CID 68579692
methane;2-[[2-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 174690186
ethane-1,2-diol;2-nonylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88792258

Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol?
The IUPAC name of 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol (CID 175240199) is 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol.
What is the SMILES notation for 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol?
The canonical SMILES for 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol is CCCCCCO.c1ccc2cc3c(CC4CO4)cccc3cc2c1.
What is the InChIKey of 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol?
The InChIKey is MWDPBBLVYOIDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O.C6H14O/c1-2-5-13-10-17-14(8-12(13)4-1)6-3-7-15(17)9-16-11-18-16;1-2-3-4-5-6-7/h1-8,10,16H,9,11H2;7H,2-6H2,1H3.
What are the key properties of 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol?
2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol has a molecular weight of 336.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-1-ylmethyl)oxirane;hexan-1-ol is sourced from PubChem (CID 175240199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).