phenyl (E)-triacont-2-enoate

C36H62O2 — CID 23321595

IUPACphenyl (E)-triacont-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)Oc1ccccc1
InChIInChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-36(37)38-35-32-29-28-30-33-35/h28-34H,2-27H2,1H3/b34-31+
InChIKeyCSRYZTIPAQXIHL-WUVHBKSUSA-N
MW526.89 g/mol
LogP12.31
Rot. Bonds28

About phenyl (E)-triacont-2-enoate

phenyl (E)-triacont-2-enoate (PubChem CID 23321595) has the molecular formula C36H62O2 and a molecular weight of 526.89 g/mol. Its IUPAC name is phenyl (E)-triacont-2-enoate.

Molecular Properties

Compound Namephenyl (E)-triacont-2-enoate
PubChem CID23321595
Molecular FormulaC36H62O2
Molecular Weight526.89 g/mol
Exact Mass526.47
IUPAC Namephenyl (E)-triacont-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)Oc1ccccc1
InChIInChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-36(37)38-35-32-29-28-30-33-35/h28-34H,2-27H2,1H3/b34-31+
InChIKeyCSRYZTIPAQXIHL-WUVHBKSUSA-N
XLogP12.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 512.31
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 docos-2-enoate
CID 54459055
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 (E)-triacont-2-enoate?
The IUPAC name of phenyl (E)-triacont-2-enoate (CID 23321595) is phenyl (E)-triacont-2-enoate.
What is the SMILES notation for phenyl (E)-triacont-2-enoate?
The canonical SMILES for phenyl (E)-triacont-2-enoate is CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (E)-triacont-2-enoate?
The InChIKey is CSRYZTIPAQXIHL-WUVHBKSUSA-N. The full InChI is InChI=1S/C36H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-36(37)38-35-32-29-28-30-33-35/h28-34H,2-27H2,1H3/b34-31+.
What are the key properties of phenyl (E)-triacont-2-enoate?
phenyl (E)-triacont-2-enoate has a molecular weight of 526.89 g/mol, XLogP of 12.31, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-triacont-2-enoate is sourced from PubChem (CID 23321595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).