1-phenylpentyl 2-decyldodecanoate

C33H58O2 — CID 129279378

IUPAC1-phenylpentyl 2-decyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(=O)OC(CCCC)c1ccccc1
InChIInChI=1S/C33H58O2/c1-4-7-10-12-14-16-18-21-27-31(28-22-19-17-15-13-11-8-5-2)33(34)35-32(29-9-6-3)30-25-23-20-24-26-30/h20,23-26,31-32H,4-19,21-22,27-29H2,1-3H3
InChIKeySSKQYNCOPVNSCM-UHFFFAOYSA-N
MW486.83 g/mol
LogP11.14
Rot. Bonds24

About 1-phenylpentyl 2-decyldodecanoate

1-phenylpentyl 2-decyldodecanoate (PubChem CID 129279378) has the molecular formula C33H58O2 and a molecular weight of 486.83 g/mol. Its IUPAC name is 1-phenylpentyl 2-decyldodecanoate.

Molecular Properties

Compound Name1-phenylpentyl 2-decyldodecanoate
PubChem CID129279378
Molecular FormulaC33H58O2
Molecular Weight486.83 g/mol
Exact Mass486.44
IUPAC Name1-phenylpentyl 2-decyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(=O)OC(CCCC)c1ccccc1
InChIInChI=1S/C33H58O2/c1-4-7-10-12-14-16-18-21-27-31(28-22-19-17-15-13-11-8-5-2)33(34)35-32(29-9-6-3)30-25-23-20-24-26-30/h20,23-26,31-32H,4-19,21-22,27-29H2,1-3H3
InChIKeySSKQYNCOPVNSCM-UHFFFAOYSA-N
XLogP11.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 511.14
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-octyldecanoate
CID 129279318
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-phenyldecyl 2-methylprop-2-enoate
CID 140764423
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
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-decyldodecanoate?
The IUPAC name of 1-phenylpentyl 2-decyldodecanoate (CID 129279378) is 1-phenylpentyl 2-decyldodecanoate.
What is the SMILES notation for 1-phenylpentyl 2-decyldodecanoate?
The canonical SMILES for 1-phenylpentyl 2-decyldodecanoate is CCCCCCCCCCC(CCCCCCCCCC)C(=O)OC(CCCC)c1ccccc1.
What is the InChIKey of 1-phenylpentyl 2-decyldodecanoate?
The InChIKey is SSKQYNCOPVNSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2/c1-4-7-10-12-14-16-18-21-27-31(28-22-19-17-15-13-11-8-5-2)33(34)35-32(29-9-6-3)30-25-23-20-24-26-30/h20,23-26,31-32H,4-19,21-22,27-29H2,1-3H3.
What are the key properties of 1-phenylpentyl 2-decyldodecanoate?
1-phenylpentyl 2-decyldodecanoate has a molecular weight of 486.83 g/mol, XLogP of 11.14, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpentyl 2-decyldodecanoate is sourced from PubChem (CID 129279378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).