CID 135045078

C16H17O3 — CID 135045078

IUPAC—
SMILESCOC(OC)([C](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,17H,1-2H3
InChIKeyUNSIHZSXPZNOSB-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.08
Rot. Bonds5

About CID 135045078

CID 135045078 (PubChem CID 135045078) has the molecular formula C16H17O3 and a molecular weight of 257.31 g/mol.

Molecular Properties

Compound NameCID 135045078
PubChem CID135045078
Molecular FormulaC16H17O3
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name—
SMILESCOC(OC)([C](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,17H,1-2H3
InChIKeyUNSIHZSXPZNOSB-UHFFFAOYSA-N
XLogP3.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxy-1,2-diphenylethanone;molecular iodine
CID 161260552
1-(3-tert-butylphenyl)-2,2-dimethoxy-2-phenylethanone
CID 15697899
1-[4-[4-(2,2-dimethoxy-2-phenylacetyl)benzoyl]phenyl]-2,2-dimethoxy-2-phenylethanone
CID 174419072
2-methoxy-2-methylperoxy-1,2-diphenylethanone;prop-2-enoic acid
CID 88598506
(2S)-2-methoxy-2-phenyl-2-(trifluoromethoxy)acetyl chloride
CID 178047727
(1S)-1-methoxy-1-phenylethanol
CID 141414609
2,2-bis(2-methoxyethoxy)-1,2-diphenylethanone
CID 14762562
aluminum;methoxy(phenyl)methanediol;trichloride
CID 173442251
[hydroperoxy(dimethoxy)methyl]benzene
CID 58623589
(2R,3R,4R,5R)-2,5-dimethoxy-2,5-diphenylhexane-3,4-diol
CID 101412286
5-[2-(2,2-dimethoxy-2-phenylacetyl)phenyl]-1-phenylpentan-1-one
CID 18954613
2,2-dimethoxy-1,2-diphenylethanone;diphenylmethanone;(1-hydroxycyclohexyl)-phenylmethanone
CID 159035325

Frequently Asked Questions

What is the IUPAC name of CID 135045078?
The IUPAC name of CID 135045078 (CID 135045078) is not available.
What is the SMILES notation for CID 135045078?
The canonical SMILES for CID 135045078 is COC(OC)([C](O)c1ccccc1)c1ccccc1.
What is the InChIKey of CID 135045078?
The InChIKey is UNSIHZSXPZNOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,17H,1-2H3.
What are the key properties of CID 135045078?
CID 135045078 has a molecular weight of 257.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135045078 is sourced from PubChem (CID 135045078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).