(E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one

C21H28O3 — CID 10381863

IUPAC(E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one
SMILESC/C(=C\CCc1ccoc1)CC(=O)C[C@@H](C)CCCc1ccoc1
InChIInChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-/m0/s1
InChIKeyDARLMVMUSMRSIS-HQCRTTESSA-N
MW328.45 g/mol
LogP5.76
Rot. Bonds11

About (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one

(E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one (PubChem CID 10381863) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one.

Molecular Properties

Compound Name(E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one
PubChem CID10381863
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one
SMILESC/C(=C\CCc1ccoc1)CC(=O)C[C@@H](C)CCCc1ccoc1
InChIInChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-/m0/s1
InChIKeyDARLMVMUSMRSIS-HQCRTTESSA-N
XLogP5.76
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one?
The IUPAC name of (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one (CID 10381863) is (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one.
What is the SMILES notation for (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one?
The canonical SMILES for (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one is C/C(=C\CCc1ccoc1)CC(=O)C[C@@H](C)CCCc1ccoc1.
What is the InChIKey of (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one?
The InChIKey is DARLMVMUSMRSIS-HQCRTTESSA-N. The full InChI is InChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-/m0/s1.
What are the key properties of (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one?
(E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one has a molecular weight of 328.45 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-one is sourced from PubChem (CID 10381863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).