tetradecyl (E)-hept-2-enoate

C21H40O2 — CID 91713288

IUPACtetradecyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-23-21(22)19-17-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+
InChIKeyAMPRVZKSBYRTAV-HTXNQAPBSA-N
MW324.55 g/mol
LogP6.98
Rot. Bonds17

About tetradecyl (E)-hept-2-enoate

tetradecyl (E)-hept-2-enoate (PubChem CID 91713288) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is tetradecyl (E)-hept-2-enoate.

Molecular Properties

Compound Nametetradecyl (E)-hept-2-enoate
PubChem CID91713288
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Nametetradecyl (E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-23-21(22)19-17-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+
InChIKeyAMPRVZKSBYRTAV-HTXNQAPBSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.98
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 tetradecyl (E)-hept-2-enoate?
The IUPAC name of tetradecyl (E)-hept-2-enoate (CID 91713288) is tetradecyl (E)-hept-2-enoate.
What is the SMILES notation for tetradecyl (E)-hept-2-enoate?
The canonical SMILES for tetradecyl (E)-hept-2-enoate is CCCC/C=C/C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl (E)-hept-2-enoate?
The InChIKey is AMPRVZKSBYRTAV-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-23-21(22)19-17-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+.
What are the key properties of tetradecyl (E)-hept-2-enoate?
tetradecyl (E)-hept-2-enoate has a molecular weight of 324.55 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (E)-hept-2-enoate is sourced from PubChem (CID 91713288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).