heptyl icos-2-enoate

C27H52O2 — CID 91580884

IUPACheptyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OCCCCCCC
InChIInChI=1S/C27H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(28)29-26-24-22-8-6-4-2/h23,25H,3-22,24,26H2,1-2H3
InChIKeyAZOWXAVKPNGFAG-UHFFFAOYSA-N
MW408.71 g/mol
LogP9.32
Rot. Bonds23

About heptyl icos-2-enoate

heptyl icos-2-enoate (PubChem CID 91580884) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is heptyl icos-2-enoate.

Molecular Properties

Compound Nameheptyl icos-2-enoate
PubChem CID91580884
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Nameheptyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OCCCCCCC
InChIInChI=1S/C27H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(28)29-26-24-22-8-6-4-2/h23,25H,3-22,24,26H2,1-2H3
InChIKeyAZOWXAVKPNGFAG-UHFFFAOYSA-N
XLogP9.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.32
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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Related Compounds

dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
butyl icos-2-enoate
CID 91561454
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
nonyl 5-acetyloxypent-2-enoate
CID 54396118
9,10-dioxooctadecyl hex-2-enoate
CID 71338103
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of heptyl icos-2-enoate?
The IUPAC name of heptyl icos-2-enoate (CID 91580884) is heptyl icos-2-enoate.
What is the SMILES notation for heptyl icos-2-enoate?
The canonical SMILES for heptyl icos-2-enoate is CCCCCCCCCCCCCCCCCC=CC(=O)OCCCCCCC.
What is the InChIKey of heptyl icos-2-enoate?
The InChIKey is AZOWXAVKPNGFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27(28)29-26-24-22-8-6-4-2/h23,25H,3-22,24,26H2,1-2H3.
What are the key properties of heptyl icos-2-enoate?
heptyl icos-2-enoate has a molecular weight of 408.71 g/mol, XLogP of 9.32, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl icos-2-enoate is sourced from PubChem (CID 91580884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).