1-phenylpentyl 2-octyldecanoate

C29H50O2 — CID 129279318

IUPAC1-phenylpentyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OC(CCCC)c1ccccc1
InChIInChI=1S/C29H50O2/c1-4-7-10-12-14-17-23-27(24-18-15-13-11-8-5-2)29(30)31-28(25-9-6-3)26-21-19-16-20-22-26/h16,19-22,27-28H,4-15,17-18,23-25H2,1-3H3
InChIKeyHZOPUODEGGBSAX-UHFFFAOYSA-N
MW430.72 g/mol
LogP9.58
Rot. Bonds20

About 1-phenylpentyl 2-octyldecanoate

1-phenylpentyl 2-octyldecanoate (PubChem CID 129279318) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 1-phenylpentyl 2-octyldecanoate.

Molecular Properties

Compound Name1-phenylpentyl 2-octyldecanoate
PubChem CID129279318
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name1-phenylpentyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OC(CCCC)c1ccccc1
InChIInChI=1S/C29H50O2/c1-4-7-10-12-14-17-23-27(24-18-15-13-11-8-5-2)29(30)31-28(25-9-6-3)26-21-19-16-20-22-26/h16,19-22,27-28H,4-15,17-18,23-25H2,1-3H3
InChIKeyHZOPUODEGGBSAX-UHFFFAOYSA-N
XLogP9.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 59.58
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-hexyloctanoate
CID 129279315
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-octyldecanoate?
The IUPAC name of 1-phenylpentyl 2-octyldecanoate (CID 129279318) is 1-phenylpentyl 2-octyldecanoate.
What is the SMILES notation for 1-phenylpentyl 2-octyldecanoate?
The canonical SMILES for 1-phenylpentyl 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)OC(CCCC)c1ccccc1.
What is the InChIKey of 1-phenylpentyl 2-octyldecanoate?
The InChIKey is HZOPUODEGGBSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-4-7-10-12-14-17-23-27(24-18-15-13-11-8-5-2)29(30)31-28(25-9-6-3)26-21-19-16-20-22-26/h16,19-22,27-28H,4-15,17-18,23-25H2,1-3H3.
What are the key properties of 1-phenylpentyl 2-octyldecanoate?
1-phenylpentyl 2-octyldecanoate has a molecular weight of 430.72 g/mol, XLogP of 9.58, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpentyl 2-octyldecanoate is sourced from PubChem (CID 129279318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).