3,4-didecyl-2-pentoxycyclopent-2-en-1-one

C30H56O2 — CID 174407922

IUPAC3,4-didecyl-2-pentoxycyclopent-2-en-1-one
SMILESCCCCCCCCCCC1=C(OCCCCC)C(=O)CC1CCCCCCCCCC
InChIInChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-27-26-29(31)30(32-25-22-9-6-3)28(27)24-21-19-17-15-13-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyGWNWEPHOBBDZEH-UHFFFAOYSA-N
MW448.78 g/mol
LogP10.10
Rot. Bonds23

About 3,4-didecyl-2-pentoxycyclopent-2-en-1-one

3,4-didecyl-2-pentoxycyclopent-2-en-1-one (PubChem CID 174407922) has the molecular formula C30H56O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is 3,4-didecyl-2-pentoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3,4-didecyl-2-pentoxycyclopent-2-en-1-one
PubChem CID174407922
Molecular FormulaC30H56O2
Molecular Weight448.78 g/mol
Exact Mass448.43
IUPAC Name3,4-didecyl-2-pentoxycyclopent-2-en-1-one
SMILESCCCCCCCCCCC1=C(OCCCCC)C(=O)CC1CCCCCCCCCC
InChIInChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-27-26-29(31)30(32-25-22-9-6-3)28(27)24-21-19-17-15-13-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyGWNWEPHOBBDZEH-UHFFFAOYSA-N
XLogP10.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-didecyl-2-pentoxycyclopent-2-en-1-one?
The IUPAC name of 3,4-didecyl-2-pentoxycyclopent-2-en-1-one (CID 174407922) is 3,4-didecyl-2-pentoxycyclopent-2-en-1-one.
What is the SMILES notation for 3,4-didecyl-2-pentoxycyclopent-2-en-1-one?
The canonical SMILES for 3,4-didecyl-2-pentoxycyclopent-2-en-1-one is CCCCCCCCCCC1=C(OCCCCC)C(=O)CC1CCCCCCCCCC.
What is the InChIKey of 3,4-didecyl-2-pentoxycyclopent-2-en-1-one?
The InChIKey is GWNWEPHOBBDZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-27-26-29(31)30(32-25-22-9-6-3)28(27)24-21-19-17-15-13-11-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of 3,4-didecyl-2-pentoxycyclopent-2-en-1-one?
3,4-didecyl-2-pentoxycyclopent-2-en-1-one has a molecular weight of 448.78 g/mol, XLogP of 10.10, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didecyl-2-pentoxycyclopent-2-en-1-one is sourced from PubChem (CID 174407922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).