methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate

C18H24O3 — CID 139618322

IUPACmethyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1CC1=C(CO)CCCC1
InChIInChI=1S/C18H24O3/c1-21-18(20)11-10-14-6-2-3-7-15(14)12-16-8-4-5-9-17(16)13-19/h2-3,6-7,19H,4-5,8-13H2,1H3
InChIKeyMUXCWLKQUIWQAN-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.20
Rot. Bonds6

About methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate

methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate (PubChem CID 139618322) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate
PubChem CID139618322
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Namemethyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1CC1=C(CO)CCCC1
InChIInChI=1S/C18H24O3/c1-21-18(20)11-10-14-6-2-3-7-15(14)12-16-8-4-5-9-17(16)13-19/h2-3,6-7,19H,4-5,8-13H2,1H3
InChIKeyMUXCWLKQUIWQAN-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate
CID 115031368
methyl 3-[2-[[(2-chloroacetyl)amino]methyl]phenyl]propanoate
CID 166409208
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 3-[2-(dimethylcarbamoylsulfanyl)phenyl]propanoate
CID 54095020
cyclopentylmethanol;ethane;methyl 4-(2-hydroxyphenyl)butanoate
CID 144555066
methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
CID 171858798
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate (CID 139618322) is methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate is COC(=O)CCc1ccccc1CC1=C(CO)CCCC1.
What is the InChIKey of methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate?
The InChIKey is MUXCWLKQUIWQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-21-18(20)11-10-14-6-2-3-7-15(14)12-16-8-4-5-9-17(16)13-19/h2-3,6-7,19H,4-5,8-13H2,1H3.
What are the key properties of methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate?
methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate has a molecular weight of 288.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-(hydroxymethyl)cyclohexen-1-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 139618322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).