heptyl (E)-3-phenylprop-2-enoate

C16H22O2 — CID 6435839

IUPACheptyl (E)-3-phenylprop-2-enoate
SMILESCCCCCCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+
InChIKeyDCXNRXBLAGAHIL-OUKQBFOZSA-N
MW246.35 g/mol
LogP4.21
Rot. Bonds8

About heptyl (E)-3-phenylprop-2-enoate

heptyl (E)-3-phenylprop-2-enoate (PubChem CID 6435839) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is heptyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameheptyl (E)-3-phenylprop-2-enoate
PubChem CID6435839
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameheptyl (E)-3-phenylprop-2-enoate
SMILESCCCCCCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+
InChIKeyDCXNRXBLAGAHIL-OUKQBFOZSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of heptyl (E)-3-phenylprop-2-enoate?
The IUPAC name of heptyl (E)-3-phenylprop-2-enoate (CID 6435839) is heptyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for heptyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for heptyl (E)-3-phenylprop-2-enoate is CCCCCCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of heptyl (E)-3-phenylprop-2-enoate?
The InChIKey is DCXNRXBLAGAHIL-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+.
What are the key properties of heptyl (E)-3-phenylprop-2-enoate?
heptyl (E)-3-phenylprop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6435839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).