(E)-hept-2-enoate

C7H11O2- — CID 6148806

IUPAC(E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)[O-]
InChIInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/b6-5+
InChIKeyYURNCBVQZBJDAJ-AATRIKPKSA-M
MW127.16 g/mol
LogP0.48
Rot. Bonds4

About (E)-hept-2-enoate

(E)-hept-2-enoate (PubChem CID 6148806) has the molecular formula C7H11O2- and a molecular weight of 127.16 g/mol. Its IUPAC name is (E)-hept-2-enoate.

Molecular Properties

Compound Name(E)-hept-2-enoate
PubChem CID6148806
Molecular FormulaC7H11O2-
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name(E)-hept-2-enoate
SMILESCCCC/C=C/C(=O)[O-]
InChIInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/b6-5+
InChIKeyYURNCBVQZBJDAJ-AATRIKPKSA-M
XLogP0.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 50.48
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 (E)-hept-2-enoate?
The IUPAC name of (E)-hept-2-enoate (CID 6148806) is (E)-hept-2-enoate.
What is the SMILES notation for (E)-hept-2-enoate?
The canonical SMILES for (E)-hept-2-enoate is CCCC/C=C/C(=O)[O-].
What is the InChIKey of (E)-hept-2-enoate?
The InChIKey is YURNCBVQZBJDAJ-AATRIKPKSA-M. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/b6-5+.
What are the key properties of (E)-hept-2-enoate?
(E)-hept-2-enoate has a molecular weight of 127.16 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hept-2-enoate is sourced from PubChem (CID 6148806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).