1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate

C33H56O4 — CID 91710104

IUPAC1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCc1ccccc1
InChIInChI=1S/C33H56O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-36-31(34)33(5-2,6-3)32(35)37-29-24-27-30-25-21-20-22-26-30/h20-22,25-26H,4-19,23-24,27-29H2,1-3H3
InChIKeyHHPFUJUKNXNSRG-UHFFFAOYSA-N
MW516.81 g/mol
LogP9.38
Rot. Bonds24

About 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate

1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate (PubChem CID 91710104) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
PubChem CID91710104
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCc1ccccc1
InChIInChI=1S/C33H56O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-36-31(34)33(5-2,6-3)32(35)37-29-24-27-30-25-21-20-22-26-30/h20-22,25-26H,4-19,23-24,27-29H2,1-3H3
InChIKeyHHPFUJUKNXNSRG-UHFFFAOYSA-N
XLogP9.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Phenethyl butyrate
CID 7658
Phenylethyl 2-methylbutyrate
CID 520148
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792
Phenethyl valerate
CID 81964
3-Phenylpropyl propanoate
CID 61052
3-Phenylpropyl isovalerate
CID 62578
3-Phenyl propyl hexanoate
CID 221417
3-Phenylpropyl butyrate
CID 81894
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Phenethyl 2-ethylbutanoate
CID 80585

Frequently Asked Questions

What is the IUPAC name of 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate (CID 91710104) is 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCCCc1ccccc1.
What is the InChIKey of 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate?
The InChIKey is HHPFUJUKNXNSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-36-31(34)33(5-2,6-3)32(35)37-29-24-27-30-25-21-20-22-26-30/h20-22,25-26H,4-19,23-24,27-29H2,1-3H3.
What are the key properties of 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate?
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate has a molecular weight of 516.81 g/mol, XLogP of 9.38, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91710104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).