2-dodecylcyclohexa-2,4-dien-1-one

C18H30O — CID 67242376

IUPAC2-dodecylcyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCCCCC1=CC=CCC1=O
InChIInChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15H,2-11,14,16H2,1H3
InChIKeyCZCGCRANBPLWGG-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.75
Rot. Bonds11

About 2-dodecylcyclohexa-2,4-dien-1-one

2-dodecylcyclohexa-2,4-dien-1-one (PubChem CID 67242376) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-dodecylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-dodecylcyclohexa-2,4-dien-1-one
PubChem CID67242376
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name2-dodecylcyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCCCCC1=CC=CCC1=O
InChIInChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15H,2-11,14,16H2,1H3
InChIKeyCZCGCRANBPLWGG-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptylcyclohex-2-en-1-one
CID 24972401
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
1-nonoxycyclopenta-1,3-diene
CID 175032458
4-dodecylcyclohex-3-en-1-one
CID 83262280
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
1-dodecylcyclopropene
CID 22621656
1-tridecylcyclopropene
CID 22621692
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
6-pentylcyclohepta-3,5-diene-1,2-dione
CID 74763911
4-pentylcyclohex-3-en-1-one
CID 15219552
3-pentadecylpyrrole-2,5-dione
CID 15598201

Frequently Asked Questions

What is the IUPAC name of 2-dodecylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-dodecylcyclohexa-2,4-dien-1-one (CID 67242376) is 2-dodecylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-dodecylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-dodecylcyclohexa-2,4-dien-1-one is CCCCCCCCCCCCC1=CC=CCC1=O.
What is the InChIKey of 2-dodecylcyclohexa-2,4-dien-1-one?
The InChIKey is CZCGCRANBPLWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19/h12-13,15H,2-11,14,16H2,1H3.
What are the key properties of 2-dodecylcyclohexa-2,4-dien-1-one?
2-dodecylcyclohexa-2,4-dien-1-one has a molecular weight of 262.44 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67242376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).