heptyl 1-phenylpropyl carbonate

C17H26O3 — CID 67180028

IUPACheptyl 1-phenylpropyl carbonate
SMILESCCCCCCCOC(=O)OC(CC)c1ccccc1
InChIInChI=1S/C17H26O3/c1-3-5-6-7-11-14-19-17(18)20-16(4-2)15-12-9-8-10-13-15/h8-10,12-13,16H,3-7,11,14H2,1-2H3
InChIKeyBJVMBPPFOXLAGZ-UHFFFAOYSA-N
MW278.39 g/mol
LogP5.26
Rot. Bonds9

About heptyl 1-phenylpropyl carbonate

heptyl 1-phenylpropyl carbonate (PubChem CID 67180028) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is heptyl 1-phenylpropyl carbonate.

Molecular Properties

Compound Nameheptyl 1-phenylpropyl carbonate
PubChem CID67180028
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameheptyl 1-phenylpropyl carbonate
SMILESCCCCCCCOC(=O)OC(CC)c1ccccc1
InChIInChI=1S/C17H26O3/c1-3-5-6-7-11-14-19-17(18)20-16(4-2)15-12-9-8-10-13-15/h8-10,12-13,16H,3-7,11,14H2,1-2H3
InChIKeyBJVMBPPFOXLAGZ-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 1-phenylpropyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyloctyl propyl carbonate
CID 67180869
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
bis(1-phenyloctyl) carbonate
CID 67179048
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2S)-2-phenylpropanoate
CID 70845237
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
bis(3-phenyldecyl) carbonate
CID 67180027
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
heptyl 2-phenylhexanoate
CID 67351180

Frequently Asked Questions

What is the IUPAC name of heptyl 1-phenylpropyl carbonate?
The IUPAC name of heptyl 1-phenylpropyl carbonate (CID 67180028) is heptyl 1-phenylpropyl carbonate.
What is the SMILES notation for heptyl 1-phenylpropyl carbonate?
The canonical SMILES for heptyl 1-phenylpropyl carbonate is CCCCCCCOC(=O)OC(CC)c1ccccc1.
What is the InChIKey of heptyl 1-phenylpropyl carbonate?
The InChIKey is BJVMBPPFOXLAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-6-7-11-14-19-17(18)20-16(4-2)15-12-9-8-10-13-15/h8-10,12-13,16H,3-7,11,14H2,1-2H3.
What are the key properties of heptyl 1-phenylpropyl carbonate?
heptyl 1-phenylpropyl carbonate has a molecular weight of 278.39 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-phenylpropyl carbonate is sourced from PubChem (CID 67180028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).