triphenylen-1-yl undec-2-enoate

C29H30O2 — CID 155683370

IUPACtriphenylen-1-yl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)Oc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C29H30O2/c1-2-3-4-5-6-7-8-9-21-28(30)31-27-20-14-19-26-24-16-11-10-15-22(24)23-17-12-13-18-25(23)29(26)27/h9-21H,2-8H2,1H3
InChIKeyNIWPNKJQUVZMEE-UHFFFAOYSA-N
MW410.56 g/mol
LogP8.36
Rot. Bonds9

About triphenylen-1-yl undec-2-enoate

triphenylen-1-yl undec-2-enoate (PubChem CID 155683370) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is triphenylen-1-yl undec-2-enoate.

Molecular Properties

Compound Nametriphenylen-1-yl undec-2-enoate
PubChem CID155683370
Molecular FormulaC29H30O2
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Nametriphenylen-1-yl undec-2-enoate
SMILESCCCCCCCCC=CC(=O)Oc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/C29H30O2/c1-2-3-4-5-6-7-8-9-21-28(30)31-27-20-14-19-26-24-16-11-10-15-22(24)23-17-12-13-18-25(23)29(26)27/h9-21H,2-8H2,1H3
InChIKeyNIWPNKJQUVZMEE-UHFFFAOYSA-N
XLogP8.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 58.36
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
N-naphthalen-1-ylperoxyoct-2-enamide
CID 154458425
undec-2-enoyl undec-2-enoate
CID 54428963
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
dec-2-enoyl dec-2-enoate;styrene
CID 175333901
benzenesulfonyl icos-2-enoate
CID 142647317
(2-heptyl-3-methylphenyl) but-2-enoate
CID 70473579
[3-(hydroxymethyl)indol-1-yl]methyl dodec-2-enoate
CID 177254133
ethyl (E)-octadec-2-enoate
CID 10913939

Frequently Asked Questions

What is the IUPAC name of triphenylen-1-yl undec-2-enoate?
The IUPAC name of triphenylen-1-yl undec-2-enoate (CID 155683370) is triphenylen-1-yl undec-2-enoate.
What is the SMILES notation for triphenylen-1-yl undec-2-enoate?
The canonical SMILES for triphenylen-1-yl undec-2-enoate is CCCCCCCCC=CC(=O)Oc1cccc2c3ccccc3c3ccccc3c12.
What is the InChIKey of triphenylen-1-yl undec-2-enoate?
The InChIKey is NIWPNKJQUVZMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O2/c1-2-3-4-5-6-7-8-9-21-28(30)31-27-20-14-19-26-24-16-11-10-15-22(24)23-17-12-13-18-25(23)29(26)27/h9-21H,2-8H2,1H3.
What are the key properties of triphenylen-1-yl undec-2-enoate?
triphenylen-1-yl undec-2-enoate has a molecular weight of 410.56 g/mol, XLogP of 8.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triphenylen-1-yl undec-2-enoate is sourced from PubChem (CID 155683370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).