3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one

C22H32O3 — CID 101175475

IUPAC3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(CCCCCC/C=C\C/C=C\C/C=C\CC)=C1OC
InChIInChI=1S/C22H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h5-6,8-9,11-12H,2,4,7,10,13-18H2,1,3H3/b6-5-,9-8-,12-11-
InChIKeyUACVRGSPUQDTJA-AGRJPVHOSA-N
MW344.50 g/mol
LogP6.16
Rot. Bonds13

About 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one

3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one (PubChem CID 101175475) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one
PubChem CID101175475
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(CCCCCC/C=C\C/C=C\C/C=C\CC)=C1OC
InChIInChI=1S/C22H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h5-6,8-9,11-12H,2,4,7,10,13-18H2,1,3H3/b6-5-,9-8-,12-11-
InChIKeyUACVRGSPUQDTJA-AGRJPVHOSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one (CID 101175475) is 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one is C=C1OC(=O)C(CCCCCC/C=C\C/C=C\C/C=C\CC)=C1OC.
What is the InChIKey of 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The InChIKey is UACVRGSPUQDTJA-AGRJPVHOSA-N. The full InChI is InChI=1S/C22H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h5-6,8-9,11-12H,2,4,7,10,13-18H2,1,3H3/b6-5-,9-8-,12-11-.
What are the key properties of 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one?
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one has a molecular weight of 344.50 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienyl]-4-methoxy-5-methylidenefuran-2-one is sourced from PubChem (CID 101175475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).