butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate

C14H18O4 — CID 174613313

IUPACbutyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccccc1C(O)O
InChIInChI=1S/C14H18O4/c1-2-3-10-18-13(15)9-8-11-6-4-5-7-12(11)14(16)17/h4-9,14,16-17H,2-3,10H2,1H3
InChIKeySVRYAYIAADRWHD-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.03
Rot. Bonds6

About butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate

butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate (PubChem CID 174613313) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
PubChem CID174613313
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebutyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)C=Cc1ccccc1C(O)O
InChIInChI=1S/C14H18O4/c1-2-3-10-18-13(15)9-8-11-6-4-5-7-12(11)14(16)17/h4-9,14,16-17H,2-3,10H2,1H3
InChIKeySVRYAYIAADRWHD-UHFFFAOYSA-N
XLogP2.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
CID 135014575
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
dibutyl but-2-enedioate;styrene
CID 70528436
butyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-enoate
CID 89277524
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
butyl (E)-3-[2-(1-methylbenzimidazol-2-yl)phenyl]prop-2-enoate
CID 57332316
butyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 102254544
butyl (E)-3-[2-phenyl-4-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
CID 56951015

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate (CID 174613313) is butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate is CCCCOC(=O)C=Cc1ccccc1C(O)O.
What is the InChIKey of butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is SVRYAYIAADRWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-3-10-18-13(15)9-8-11-6-4-5-7-12(11)14(16)17/h4-9,14,16-17H,2-3,10H2,1H3.
What are the key properties of butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate?
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 174613313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).