3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one

C27H50O2 — CID 162724259

IUPAC3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one
SMILESCOCCCCCCCCCCCCCCCC1=C(C(C)C)C(=O)CCC1(C)C
InChIInChI=1S/C27H50O2/c1-23(2)26-24(27(3,4)21-20-25(26)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22-29-5/h23H,6-22H2,1-5H3
InChIKeyPRKRVGUJWZWXLJ-UHFFFAOYSA-N
MW406.70 g/mol
LogP8.44
Rot. Bonds17

About 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one

3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one (PubChem CID 162724259) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one
PubChem CID162724259
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Name3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one
SMILESCOCCCCCCCCCCCCCCCC1=C(C(C)C)C(=O)CCC1(C)C
InChIInChI=1S/C27H50O2/c1-23(2)26-24(27(3,4)21-20-25(26)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22-29-5/h23H,6-22H2,1-5H3
InChIKeyPRKRVGUJWZWXLJ-UHFFFAOYSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 58.44
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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Related Compounds

3-(16-methoxyhexadecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 162724283
3-(14-hydroxytetradecyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 15948928
3-(3-hydroxypropyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 156666492
15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392
N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
CID 162724332
2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one
CID 70993941
3-(4-methoxybutan-2-yl)-3-methylcyclopentan-1-one
CID 116538381
4-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)butan-2-yl pentanoate
CID 22161037
ethane;1-(5-methoxypentyl)-4-methylcyclohexa-1,3-diene
CID 143283081
3-(1-hydroxy-3-methoxybutyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 16751938
5-(2-methoxyethyl)-5-methylcyclohexane-1,3-dione
CID 89089608
1-(3-methoxypropyl)-4,4-dimethylpiperidin-3-one
CID 117025155

Frequently Asked Questions

What is the IUPAC name of 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one (CID 162724259) is 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one is COCCCCCCCCCCCCCCCC1=C(C(C)C)C(=O)CCC1(C)C.
What is the InChIKey of 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is PRKRVGUJWZWXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O2/c1-23(2)26-24(27(3,4)21-20-25(26)28)19-17-15-13-11-9-7-6-8-10-12-14-16-18-22-29-5/h23H,6-22H2,1-5H3.
What are the key properties of 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one?
3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 406.70 g/mol, XLogP of 8.44, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-methoxypentadecyl)-4,4-dimethyl-2-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 162724259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).