(1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone

C60H86O15 — CID 161098793

IUPAC(1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone
SMILESCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(C)=O.CCCCCCCCCCCCCCC.O=C(/C=C/c1ccc(CO)o1)/C=C/c1ccc(CO)o1.O=C(CCc1ccc(CO)o1)CCc1ccc(CO)o1
InChIInChI=1S/C15H18O5.C15H14O5.C15H22O5.C15H32/c2*16-9-14-7-5-12(19-14)3-1-11(18)2-4-13-6-8-15(10-17)20-13;1-11(16)3-5-13(18)7-9-15(20)10-8-14(19)6-4-12(2)17;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h5-8,16-17H,1-4,9-10H2;1-8,16-17H,9-10H2;3-10H2,1-2H3;3-15H2,1-2H3/b;3-1+,4-2+;;
InChIKeyUIDOORIISICPQI-DEBXTCPQSA-N
MW1047.33 g/mol
LogP12.23
Rot. Bonds38

About (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone

(1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone (PubChem CID 161098793) has the molecular formula C60H86O15 and a molecular weight of 1047.33 g/mol. Its IUPAC name is (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone
PubChem CID161098793
Molecular FormulaC60H86O15
Molecular Weight1047.33 g/mol
Exact Mass1046.60
IUPAC Name(1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone
SMILESCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(C)=O.CCCCCCCCCCCCCCC.O=C(/C=C/c1ccc(CO)o1)/C=C/c1ccc(CO)o1.O=C(CCc1ccc(CO)o1)CCc1ccc(CO)o1
InChIInChI=1S/C15H18O5.C15H14O5.C15H22O5.C15H32/c2*16-9-14-7-5-12(19-14)3-1-11(18)2-4-13-6-8-15(10-17)20-13;1-11(16)3-5-13(18)7-9-15(20)10-8-14(19)6-4-12(2)17;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h5-8,16-17H,1-4,9-10H2;1-8,16-17H,9-10H2;3-10H2,1-2H3;3-15H2,1-2H3/b;3-1+,4-2+;;
InChIKeyUIDOORIISICPQI-DEBXTCPQSA-N
XLogP12.23
TPSA252.97 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.33
LogP ≤ 512.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone?
The IUPAC name of (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone (CID 161098793) is (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone?
The canonical SMILES for (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone is CC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(C)=O.CCCCCCCCCCCCCCC.O=C(/C=C/c1ccc(CO)o1)/C=C/c1ccc(CO)o1.O=C(CCc1ccc(CO)o1)CCc1ccc(CO)o1.
What is the InChIKey of (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone?
The InChIKey is UIDOORIISICPQI-DEBXTCPQSA-N. The full InChI is InChI=1S/C15H18O5.C15H14O5.C15H22O5.C15H32/c2*16-9-14-7-5-12(19-14)3-1-11(18)2-4-13-6-8-15(10-17)20-13;1-11(16)3-5-13(18)7-9-15(20)10-8-14(19)6-4-12(2)17;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h5-8,16-17H,1-4,9-10H2;1-8,16-17H,9-10H2;3-10H2,1-2H3;3-15H2,1-2H3/b;3-1+,4-2+;;.
What are the key properties of (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone?
(1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone has a molecular weight of 1047.33 g/mol, XLogP of 12.23, 38 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis[5-(hydroxymethyl)furan-2-yl]penta-1,4-dien-3-one;1,5-bis[5-(hydroxymethyl)furan-2-yl]pentan-3-one;pentadecane;pentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 161098793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).