(4-decyl-1H-phenalen-1-yl) acetate

C25H32O2 — CID 175378013

IUPAC(4-decyl-1H-phenalen-1-yl) acetate
SMILESCCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(C)=O
InChIInChI=1S/C25H32O2/c1-3-4-5-6-7-8-9-10-12-20-15-16-21-13-11-14-23-24(27-19(2)26)18-17-22(20)25(21)23/h11,13-18,24H,3-10,12H2,1-2H3
InChIKeyYOQZRSZFDIVVPV-UHFFFAOYSA-N
MW364.53 g/mol
LogP7.15
Rot. Bonds10

About (4-decyl-1H-phenalen-1-yl) acetate

(4-decyl-1H-phenalen-1-yl) acetate (PubChem CID 175378013) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is (4-decyl-1H-phenalen-1-yl) acetate.

Molecular Properties

Compound Name(4-decyl-1H-phenalen-1-yl) acetate
PubChem CID175378013
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name(4-decyl-1H-phenalen-1-yl) acetate
SMILESCCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(C)=O
InChIInChI=1S/C25H32O2/c1-3-4-5-6-7-8-9-10-12-20-15-16-21-13-11-14-23-24(27-19(2)26)18-17-22(20)25(21)23/h11,13-18,24H,3-10,12H2,1-2H3
InChIKeyYOQZRSZFDIVVPV-UHFFFAOYSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.15
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

(4-hexyl-1H-phenalen-1-yl) pentanoate
CID 174761558
(4-decyl-1H-phenalen-1-yl) pentanoate
CID 175291054
(4-butyl-1H-phenalen-1-yl) hexanoate
CID 174762033
(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761957
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761985
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
(3-octoxy-1H-phenalen-1-yl) acetate
CID 174762153
[4-[2-[[2-(methylamino)acetyl]amino]ethyl]-1H-phenalen-1-yl] formate;hydrochloride
CID 175091408
1-hexadecylpyrene
CID 12966317

Frequently Asked Questions

What is the IUPAC name of (4-decyl-1H-phenalen-1-yl) acetate?
The IUPAC name of (4-decyl-1H-phenalen-1-yl) acetate (CID 175378013) is (4-decyl-1H-phenalen-1-yl) acetate.
What is the SMILES notation for (4-decyl-1H-phenalen-1-yl) acetate?
The canonical SMILES for (4-decyl-1H-phenalen-1-yl) acetate is CCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(C)=O.
What is the InChIKey of (4-decyl-1H-phenalen-1-yl) acetate?
The InChIKey is YOQZRSZFDIVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-3-4-5-6-7-8-9-10-12-20-15-16-21-13-11-14-23-24(27-19(2)26)18-17-22(20)25(21)23/h11,13-18,24H,3-10,12H2,1-2H3.
What are the key properties of (4-decyl-1H-phenalen-1-yl) acetate?
(4-decyl-1H-phenalen-1-yl) acetate has a molecular weight of 364.53 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decyl-1H-phenalen-1-yl) acetate is sourced from PubChem (CID 175378013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).