1-phenyloctyl propyl carbonate

C18H28O3 — CID 67180869

IUPAC1-phenyloctyl propyl carbonate
SMILESCCCCCCCC(OC(=O)OCCC)c1ccccc1
InChIInChI=1S/C18H28O3/c1-3-5-6-7-11-14-17(16-12-9-8-10-13-16)21-18(19)20-15-4-2/h8-10,12-13,17H,3-7,11,14-15H2,1-2H3
InChIKeyZRPKODBCNIMGNN-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.65
Rot. Bonds10

About 1-phenyloctyl propyl carbonate

1-phenyloctyl propyl carbonate (PubChem CID 67180869) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-phenyloctyl propyl carbonate.

Molecular Properties

Compound Name1-phenyloctyl propyl carbonate
PubChem CID67180869
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1-phenyloctyl propyl carbonate
SMILESCCCCCCCC(OC(=O)OCCC)c1ccccc1
InChIInChI=1S/C18H28O3/c1-3-5-6-7-11-14-17(16-12-9-8-10-13-16)21-18(19)20-15-4-2/h8-10,12-13,17H,3-7,11,14-15H2,1-2H3
InChIKeyZRPKODBCNIMGNN-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(1-phenyloctyl) carbonate
CID 67179048
heptyl 1-phenylpropyl carbonate
CID 67180028
bis(3-phenyldecyl) carbonate
CID 67180027
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-decyldodecanoate
CID 129279378
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
1-phenylhexyl benzoate
CID 57263824
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
(2-butylphenyl) 1-phenyloctyl carbonate
CID 67182433
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017

Frequently Asked Questions

What is the IUPAC name of 1-phenyloctyl propyl carbonate?
The IUPAC name of 1-phenyloctyl propyl carbonate (CID 67180869) is 1-phenyloctyl propyl carbonate.
What is the SMILES notation for 1-phenyloctyl propyl carbonate?
The canonical SMILES for 1-phenyloctyl propyl carbonate is CCCCCCCC(OC(=O)OCCC)c1ccccc1.
What is the InChIKey of 1-phenyloctyl propyl carbonate?
The InChIKey is ZRPKODBCNIMGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-5-6-7-11-14-17(16-12-9-8-10-13-16)21-18(19)20-15-4-2/h8-10,12-13,17H,3-7,11,14-15H2,1-2H3.
What are the key properties of 1-phenyloctyl propyl carbonate?
1-phenyloctyl propyl carbonate has a molecular weight of 292.42 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyloctyl propyl carbonate is sourced from PubChem (CID 67180869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).