pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate

C14H18O3 — CID 134086980

IUPACpentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
SMILESCCCCCOC(=O)/C=C/c1cccc(O)c1
InChIInChI=1S/C14H18O3/c1-2-3-4-10-17-14(16)9-8-12-6-5-7-13(15)11-12/h5-9,11,15H,2-4,10H2,1H3/b9-8+
InChIKeyWBMTVOAHHWKOAZ-CMDGGOBGSA-N
MW234.30 g/mol
LogP3.14
Rot. Bonds6

About pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate

pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate (PubChem CID 134086980) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
PubChem CID134086980
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namepentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
SMILESCCCCCOC(=O)/C=C/c1cccc(O)c1
InChIInChI=1S/C14H18O3/c1-2-3-4-10-17-14(16)9-8-12-6-5-7-13(15)11-12/h5-9,11,15H,2-4,10H2,1H3/b9-8+
InChIKeyWBMTVOAHHWKOAZ-CMDGGOBGSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 130431542
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931

Frequently Asked Questions

What is the IUPAC name of pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate?
The IUPAC name of pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate (CID 134086980) is pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate is CCCCCOC(=O)/C=C/c1cccc(O)c1.
What is the InChIKey of pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate?
The InChIKey is WBMTVOAHHWKOAZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-4-10-17-14(16)9-8-12-6-5-7-13(15)11-12/h5-9,11,15H,2-4,10H2,1H3/b9-8+.
What are the key properties of pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate?
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 134086980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).