2,5-dibutyl-3-hydroxycyclohex-2-en-1-one

C14H24O2 — CID 166518633

IUPAC2,5-dibutyl-3-hydroxycyclohex-2-en-1-one
SMILESCCCCC1=C(O)CC(CCCC)CC1=O
InChIInChI=1S/C14H24O2/c1-3-5-7-11-9-13(15)12(8-6-4-2)14(16)10-11/h11,15H,3-10H2,1-2H3
InChIKeyHAWWYWHRULZGTL-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.16
Rot. Bonds6

About 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one

2,5-dibutyl-3-hydroxycyclohex-2-en-1-one (PubChem CID 166518633) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2,5-dibutyl-3-hydroxycyclohex-2-en-1-one
PubChem CID166518633
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2,5-dibutyl-3-hydroxycyclohex-2-en-1-one
SMILESCCCCC1=C(O)CC(CCCC)CC1=O
InChIInChI=1S/C14H24O2/c1-3-5-7-11-9-13(15)12(8-6-4-2)14(16)10-11/h11,15H,3-10H2,1-2H3
InChIKeyHAWWYWHRULZGTL-UHFFFAOYSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one (CID 166518633) is 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one is CCCCC1=C(O)CC(CCCC)CC1=O.
What is the InChIKey of 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one?
The InChIKey is HAWWYWHRULZGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-7-11-9-13(15)12(8-6-4-2)14(16)10-11/h11,15H,3-10H2,1-2H3.
What are the key properties of 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one?
2,5-dibutyl-3-hydroxycyclohex-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutyl-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 166518633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).