3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C14H18O2 — CID 135023427

IUPAC3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCCC1OCC2CC(=O)C(C(=C)C)=C21
InChIInChI=1S/C14H18O2/c1-4-5-6-12-14-10(8-16-12)7-11(15)13(14)9(2)3/h4,10,12H,1-2,5-8H2,3H3
InChIKeyDUYZZFUDNVUINT-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.81
Rot. Bonds4

About 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 135023427) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID135023427
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESC=CCCC1OCC2CC(=O)C(C(=C)C)=C21
InChIInChI=1S/C14H18O2/c1-4-5-6-12-14-10(8-16-12)7-11(15)13(14)9(2)3/h4,10,12H,1-2,5-8H2,3H3
InChIKeyDUYZZFUDNVUINT-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 135023427) is 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is C=CCCC1OCC2CC(=O)C(C(=C)C)=C21.
What is the InChIKey of 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is DUYZZFUDNVUINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-6-12-14-10(8-16-12)7-11(15)13(14)9(2)3/h4,10,12H,1-2,5-8H2,3H3.
What are the key properties of 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 218.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 135023427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).