(1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C14H20O3 — CID 134994779

IUPAC(1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCCCC1(OC(C)=O)C=CC=CC1=O
InChIInChI=1S/C14H20O3/c1-3-4-5-7-10-14(17-12(2)15)11-8-6-9-13(14)16/h6,8-9,11H,3-5,7,10H2,1-2H3
InChIKeyPVMPRCGPHUDCRW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.95
Rot. Bonds6

About (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 134994779) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID134994779
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCCCC1(OC(C)=O)C=CC=CC1=O
InChIInChI=1S/C14H20O3/c1-3-4-5-7-10-14(17-12(2)15)11-8-6-9-13(14)16/h6,8-9,11H,3-5,7,10H2,1-2H3
InChIKeyPVMPRCGPHUDCRW-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5Z,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
CID 11381519
(inverted exclamation markA)-CBCQ
CID 146657629
(1S,5E,7E)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
CID 12111651
(2R)-2,6,6-trimethyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]pyran-3-one
CID 21778693
[2,6,10,14,19,23-Hexamethyl-3-oxo-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl] octadeca-9,12-dienoate
CID 162907499
5,5-Dimethyl-3-(3,3,5,5-tetramethylcyclohexen-1-yl)furan-2-one
CID 10562532
[1-(9-Hydroxynonyl)-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 21587097
(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 102100747
(5S)-10-methyl-7-propan-2-yl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
CID 117997197
(5Z)-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione
CID 134759255
(1-Dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 14682045
methyl (2Z)-2-(4,5-dibutyl-6,6-diethyl-2-oxopyran-3-ylidene)acetate
CID 101543542

Frequently Asked Questions

What is the IUPAC name of (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 134994779) is (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CCCCCCC1(OC(C)=O)C=CC=CC1=O.
What is the InChIKey of (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is PVMPRCGPHUDCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-5-7-10-14(17-12(2)15)11-8-6-9-13(14)16/h6,8-9,11H,3-5,7,10H2,1-2H3.
What are the key properties of (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 236.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 134994779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).