1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen

C22H36O3 — CID 142258906

IUPAC1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen
SMILESCC.CC(=O)C1CC1.CO.Cc1cccc(COc2ccccc2)c1.[H][H].[H][H]
InChIInChI=1S/C14H14O.C5H8O.C2H6.CH4O.2H2/c1-12-6-5-7-13(10-12)11-15-14-8-3-2-4-9-14;1-4(6)5-2-3-5;2*1-2;;/h2-10H,11H2,1H3;5H,2-3H2,1H3;1-2H3;2H,1H3;2*1H
InChIKeyHLDZZKFRRMATFS-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.69
Rot. Bonds4

About 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen

1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen (PubChem CID 142258906) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen.

Molecular Properties

Compound Name1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen
PubChem CID142258906
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen
SMILESCC.CC(=O)C1CC1.CO.Cc1cccc(COc2ccccc2)c1.[H][H].[H][H]
InChIInChI=1S/C14H14O.C5H8O.C2H6.CH4O.2H2/c1-12-6-5-7-13(10-12)11-15-14-8-3-2-4-9-14;1-4(6)5-2-3-5;2*1-2;;/h2-10H,11H2,1H3;5H,2-3H2,1H3;1-2H3;2H,1H3;2*1H
InChIKeyHLDZZKFRRMATFS-UHFFFAOYSA-N
XLogP5.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;(2R)-2-[3-[(3-methylphenyl)methoxy]phenoxy]cyclopropane-1-carboxylic acid
CID 143583590
4-[[2-methyl-4-[(3-methylphenyl)methoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673483
N-[4-[(3-methylphenyl)methoxy]phenyl]acetamide
CID 8522252
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
3-[(3-methylphenyl)methoxy]phenol
CID 39243397
(3-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175339
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
2-(3-methylphenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 113098761
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 34840464
N-[3-[(3-methylphenyl)methoxy]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119323699
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
(2S)-1-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]azetidine-2-carboxamide
CID 175607279

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen?
The IUPAC name of 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen (CID 142258906) is 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen.
What is the SMILES notation for 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen?
The canonical SMILES for 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen is CC.CC(=O)C1CC1.CO.Cc1cccc(COc2ccccc2)c1.[H][H].[H][H].
What is the InChIKey of 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen?
The InChIKey is HLDZZKFRRMATFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C5H8O.C2H6.CH4O.2H2/c1-12-6-5-7-13(10-12)11-15-14-8-3-2-4-9-14;1-4(6)5-2-3-5;2*1-2;;/h2-10H,11H2,1H3;5H,2-3H2,1H3;1-2H3;2H,1H3;2*1H.
What are the key properties of 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen?
1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen has a molecular weight of 348.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethanone;ethane;methanol;1-methyl-3-(phenoxymethyl)benzene;molecular hydrogen is sourced from PubChem (CID 142258906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).