1-phenylpentyl 2-hexyloctanoate

C25H42O2 — CID 129279315

IUPAC1-phenylpentyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OC(CCCC)c1ccccc1
InChIInChI=1S/C25H42O2/c1-4-7-10-13-19-23(20-14-11-8-5-2)25(26)27-24(21-9-6-3)22-17-15-12-16-18-22/h12,15-18,23-24H,4-11,13-14,19-21H2,1-3H3
InChIKeyMCHQFHWQQLXWJT-UHFFFAOYSA-N
MW374.61 g/mol
LogP8.02
Rot. Bonds16

About 1-phenylpentyl 2-hexyloctanoate

1-phenylpentyl 2-hexyloctanoate (PubChem CID 129279315) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-phenylpentyl 2-hexyloctanoate.

Molecular Properties

Compound Name1-phenylpentyl 2-hexyloctanoate
PubChem CID129279315
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name1-phenylpentyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OC(CCCC)c1ccccc1
InChIInChI=1S/C25H42O2/c1-4-7-10-13-19-23(20-14-11-8-5-2)25(26)27-24(21-9-6-3)22-17-15-12-16-18-22/h12,15-18,23-24H,4-11,13-14,19-21H2,1-3H3
InChIKeyMCHQFHWQQLXWJT-UHFFFAOYSA-N
XLogP8.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 58.02
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

1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-decyldodecanoate
CID 129279378
1-phenylethyl 2-butyloctanoate
CID 129279140
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenyloctyl propyl carbonate
CID 67180869
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
[(1S)-1-phenylpentyl] acetate
CID 12651064
1-phenylhexyl benzoate
CID 57263824
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
benzyl 2-decyldodecanoate
CID 129279401

Frequently Asked Questions

What is the IUPAC name of 1-phenylpentyl 2-hexyloctanoate?
The IUPAC name of 1-phenylpentyl 2-hexyloctanoate (CID 129279315) is 1-phenylpentyl 2-hexyloctanoate.
What is the SMILES notation for 1-phenylpentyl 2-hexyloctanoate?
The canonical SMILES for 1-phenylpentyl 2-hexyloctanoate is CCCCCCC(CCCCCC)C(=O)OC(CCCC)c1ccccc1.
What is the InChIKey of 1-phenylpentyl 2-hexyloctanoate?
The InChIKey is MCHQFHWQQLXWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-4-7-10-13-19-23(20-14-11-8-5-2)25(26)27-24(21-9-6-3)22-17-15-12-16-18-22/h12,15-18,23-24H,4-11,13-14,19-21H2,1-3H3.
What are the key properties of 1-phenylpentyl 2-hexyloctanoate?
1-phenylpentyl 2-hexyloctanoate has a molecular weight of 374.61 g/mol, XLogP of 8.02, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpentyl 2-hexyloctanoate is sourced from PubChem (CID 129279315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).