3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C14H18O4 — CID 172651778

IUPAC3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCCCCC/C=C/C1=C(CO)C(=O)C2OC2C1=O
InChIInChI=1S/C14H18O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,13-15H,2-5,8H2,1H3/b7-6+
InChIKeyMHHMRLVBGHGUSV-VOTSOKGWSA-N
MW250.29 g/mol
LogP1.33
Rot. Bonds6

About 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 172651778) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID172651778
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCCCCC/C=C/C1=C(CO)C(=O)C2OC2C1=O
InChIInChI=1S/C14H18O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,13-15H,2-5,8H2,1H3/b7-6+
InChIKeyMHHMRLVBGHGUSV-VOTSOKGWSA-N
XLogP1.33
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 172651778) is 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CCCCC/C=C/C1=C(CO)C(=O)C2OC2C1=O.
What is the InChIKey of 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is MHHMRLVBGHGUSV-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,13-15H,2-5,8H2,1H3/b7-6+.
What are the key properties of 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 250.29 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 172651778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).