benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate

C15H20O4 — CID 123352150

IUPACbenzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
SMILESO=C(CC1(C(O)O)CCCC1)OCc1ccccc1
InChIInChI=1S/C15H20O4/c16-13(19-11-12-6-2-1-3-7-12)10-15(14(17)18)8-4-5-9-15/h1-3,6-7,14,17-18H,4-5,8-11H2
InChIKeySIRVTNOBMCMZTQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.99
Rot. Bonds5

About benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate

benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate (PubChem CID 123352150) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
PubChem CID123352150
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namebenzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate
SMILESO=C(CC1(C(O)O)CCCC1)OCc1ccccc1
InChIInChI=1S/C15H20O4/c16-13(19-11-12-6-2-1-3-7-12)10-15(14(17)18)8-4-5-9-15/h1-3,6-7,14,17-18H,4-5,8-11H2
InChIKeySIRVTNOBMCMZTQ-UHFFFAOYSA-N
XLogP1.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
benzyl 2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 117272507
dibenzyl 3-hydroxypentanedioate
CID 23067924
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
benzyl 2-(1-nitrocyclopropyl)acetate
CID 121000461
4-(2-oxo-2-phenylmethoxyethyl)piperidine-4-carboxylic acid
CID 174550650
benzyl 3-hydroxybutanoate
CID 562226
benzyl 2-hydroxy-2-(1-hydroxycyclopropyl)acetate
CID 130367556
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate?
The IUPAC name of benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate (CID 123352150) is benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate.
What is the SMILES notation for benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate?
The canonical SMILES for benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate is O=C(CC1(C(O)O)CCCC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate?
The InChIKey is SIRVTNOBMCMZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c16-13(19-11-12-6-2-1-3-7-12)10-15(14(17)18)8-4-5-9-15/h1-3,6-7,14,17-18H,4-5,8-11H2.
What are the key properties of benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate?
benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate has a molecular weight of 264.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(dihydroxymethyl)cyclopentyl]acetate is sourced from PubChem (CID 123352150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).