benzyl 4-propan-2-yloctadecanoate

C28H48O2 — CID 174779566

IUPACbenzyl 4-propan-2-yloctadecanoate
SMILESCCCCCCCCCCCCCCC(CCC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C28H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27(25(2)3)22-23-28(29)30-24-26-19-16-15-17-20-26/h15-17,19-20,25,27H,4-14,18,21-24H2,1-3H3
InChIKeyAQOMZPDWLLWKMP-UHFFFAOYSA-N
MW416.69 g/mol
LogP8.87
Rot. Bonds19

About benzyl 4-propan-2-yloctadecanoate

benzyl 4-propan-2-yloctadecanoate (PubChem CID 174779566) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is benzyl 4-propan-2-yloctadecanoate.

Molecular Properties

Compound Namebenzyl 4-propan-2-yloctadecanoate
PubChem CID174779566
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Namebenzyl 4-propan-2-yloctadecanoate
SMILESCCCCCCCCCCCCCCC(CCC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C28H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27(25(2)3)22-23-28(29)30-24-26-19-16-15-17-20-26/h15-17,19-20,25,27H,4-14,18,21-24H2,1-3H3
InChIKeyAQOMZPDWLLWKMP-UHFFFAOYSA-N
XLogP8.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.87
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

benzyl heptadecanoate
CID 522569
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 2-decyldodecanoate
CID 129279401
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
dipentyl 4-propan-2-ylheptadecanedioate
CID 87116716
benzyl 2-hydroxydecanoate
CID 139390218

Frequently Asked Questions

What is the IUPAC name of benzyl 4-propan-2-yloctadecanoate?
The IUPAC name of benzyl 4-propan-2-yloctadecanoate (CID 174779566) is benzyl 4-propan-2-yloctadecanoate.
What is the SMILES notation for benzyl 4-propan-2-yloctadecanoate?
The canonical SMILES for benzyl 4-propan-2-yloctadecanoate is CCCCCCCCCCCCCCC(CCC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl 4-propan-2-yloctadecanoate?
The InChIKey is AQOMZPDWLLWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-27(25(2)3)22-23-28(29)30-24-26-19-16-15-17-20-26/h15-17,19-20,25,27H,4-14,18,21-24H2,1-3H3.
What are the key properties of benzyl 4-propan-2-yloctadecanoate?
benzyl 4-propan-2-yloctadecanoate has a molecular weight of 416.69 g/mol, XLogP of 8.87, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-propan-2-yloctadecanoate is sourced from PubChem (CID 174779566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).