pentyl 2-hydroxy-3-phenylprop-2-enoate

C14H18O3 — CID 139668061

IUPACpentyl 2-hydroxy-3-phenylprop-2-enoate
SMILESCCCCCOC(=O)C(O)=Cc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-7-10-17-14(16)13(15)11-12-8-5-4-6-9-12/h4-6,8-9,11,15H,2-3,7,10H2,1H3
InChIKeyBVFXNTVKSLUGRW-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.32
Rot. Bonds6

About pentyl 2-hydroxy-3-phenylprop-2-enoate

pentyl 2-hydroxy-3-phenylprop-2-enoate (PubChem CID 139668061) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is pentyl 2-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Namepentyl 2-hydroxy-3-phenylprop-2-enoate
PubChem CID139668061
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namepentyl 2-hydroxy-3-phenylprop-2-enoate
SMILESCCCCCOC(=O)C(O)=Cc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-7-10-17-14(16)13(15)11-12-8-5-4-6-9-12/h4-6,8-9,11,15H,2-3,7,10H2,1H3
InChIKeyBVFXNTVKSLUGRW-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
3-pentoxy-1,4-diphenylbuta-1,3-dien-2-ol
CID 87853239
decyl 2-methoxy-3-phenylprop-2-enoate
CID 164571010
zinc;octyl 2-methoxy-3-phenylprop-2-enoate;oxygen(2-)
CID 158496796
2-methoxy-3-phenylprop-2-enoic acid;octyl 2-methoxy-3-phenylprop-2-enoate
CID 162017685
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
3-octoxycarbonyl-5-phenyl-4-sulfopenta-2,4-dienoic acid
CID 90793570
octadecyl 2-hydroxybut-2-enoate
CID 141498457
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916

Frequently Asked Questions

What is the IUPAC name of pentyl 2-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of pentyl 2-hydroxy-3-phenylprop-2-enoate (CID 139668061) is pentyl 2-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for pentyl 2-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for pentyl 2-hydroxy-3-phenylprop-2-enoate is CCCCCOC(=O)C(O)=Cc1ccccc1.
What is the InChIKey of pentyl 2-hydroxy-3-phenylprop-2-enoate?
The InChIKey is BVFXNTVKSLUGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-7-10-17-14(16)13(15)11-12-8-5-4-6-9-12/h4-6,8-9,11,15H,2-3,7,10H2,1H3.
What are the key properties of pentyl 2-hydroxy-3-phenylprop-2-enoate?
pentyl 2-hydroxy-3-phenylprop-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 139668061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).