phenyl docos-2-enoate

C28H46O2 — CID 54459055

IUPACphenyl docos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC=CC(=O)Oc1ccccc1
InChIInChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29)30-27-24-21-20-22-25-27/h20-26H,2-19H2,1H3
InChIKeyXAHTUJLNNMXWMG-UHFFFAOYSA-N
MW414.67 g/mol
LogP9.19
Rot. Bonds20

About phenyl docos-2-enoate

phenyl docos-2-enoate (PubChem CID 54459055) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is phenyl docos-2-enoate.

Molecular Properties

Compound Namephenyl docos-2-enoate
PubChem CID54459055
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Namephenyl docos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCC=CC(=O)Oc1ccccc1
InChIInChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29)30-27-24-21-20-22-25-27/h20-26H,2-19H2,1H3
InChIKeyXAHTUJLNNMXWMG-UHFFFAOYSA-N
XLogP9.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 59.19
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl (E)-triacont-2-enoate
CID 23321595
24-oxo-24-phenoxytetracos-22-enoic acid
CID 139682772
phenyl heptadec-3-enoate
CID 54292851
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
triphenylen-1-yl undec-2-enoate
CID 155683370
dec-2-enoyl dec-2-enoate;styrene
CID 175333901
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]furan-2-yl]phenyl] (E)-oct-2-enoate
CID 23432260
benzenesulfonyl icos-2-enoate
CID 142647317
(4-methoxyphenyl) 4-oct-2-enoyloxybenzoate
CID 54408453
2-phenoxydodec-2-enoic acid
CID 67926772

Frequently Asked Questions

What is the IUPAC name of phenyl docos-2-enoate?
The IUPAC name of phenyl docos-2-enoate (CID 54459055) is phenyl docos-2-enoate.
What is the SMILES notation for phenyl docos-2-enoate?
The canonical SMILES for phenyl docos-2-enoate is CCCCCCCCCCCCCCCCCCCC=CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl docos-2-enoate?
The InChIKey is XAHTUJLNNMXWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29)30-27-24-21-20-22-25-27/h20-26H,2-19H2,1H3.
What are the key properties of phenyl docos-2-enoate?
phenyl docos-2-enoate has a molecular weight of 414.67 g/mol, XLogP of 9.19, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl docos-2-enoate is sourced from PubChem (CID 54459055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).