ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate

C18H26O3 — CID 69051271

IUPACethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
SMILESCCCCCCCOc1ccccc1/C=C/C(=O)OCC
InChIInChI=1S/C18H26O3/c1-3-5-6-7-10-15-21-17-12-9-8-11-16(17)13-14-18(19)20-4-2/h8-9,11-14H,3-7,10,15H2,1-2H3/b14-13+
InChIKeyPUIPHIRBWMSELS-BUHFOSPRSA-N
MW290.40 g/mol
LogP4.61
Rot. Bonds10

About ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate

ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate (PubChem CID 69051271) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
PubChem CID69051271
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
SMILESCCCCCCCOc1ccccc1/C=C/C(=O)OCC
InChIInChI=1S/C18H26O3/c1-3-5-6-7-10-15-21-17-12-9-8-11-16(17)13-14-18(19)20-4-2/h8-9,11-14H,3-7,10,15H2,1-2H3/b14-13+
InChIKeyPUIPHIRBWMSELS-BUHFOSPRSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
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

ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
ethyl 3-[2-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 169481272
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
methyl (E)-3-[2-(5-acetyloxypentoxy)phenyl]prop-2-enoate
CID 67780195
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl (2E,4E)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate (CID 69051271) is ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate is CCCCCCCOc1ccccc1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate?
The InChIKey is PUIPHIRBWMSELS-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-5-6-7-10-15-21-17-12-9-8-11-16(17)13-14-18(19)20-4-2/h8-9,11-14H,3-7,10,15H2,1-2H3/b14-13+.
What are the key properties of ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate?
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate has a molecular weight of 290.40 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate is sourced from PubChem (CID 69051271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).