heptyl 7-phenylheptyl carbonate

C21H34O3 — CID 67251382

IUPACheptyl 7-phenylheptyl carbonate
SMILESCCCCCCCOC(=O)OCCCCCCCc1ccccc1
InChIInChI=1S/C21H34O3/c1-2-3-4-7-13-18-23-21(22)24-19-14-8-5-6-10-15-20-16-11-9-12-17-20/h9,11-12,16-17H,2-8,10,13-15,18-19H2,1H3
InChIKeyQYXZOWJCZWZDHL-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.30
Rot. Bonds14

About heptyl 7-phenylheptyl carbonate

heptyl 7-phenylheptyl carbonate (PubChem CID 67251382) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is heptyl 7-phenylheptyl carbonate.

Molecular Properties

Compound Nameheptyl 7-phenylheptyl carbonate
PubChem CID67251382
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameheptyl 7-phenylheptyl carbonate
SMILESCCCCCCCOC(=O)OCCCCCCCc1ccccc1
InChIInChI=1S/C21H34O3/c1-2-3-4-7-13-18-23-21(22)24-19-14-8-5-6-10-15-20-16-11-9-12-17-20/h9,11-12,16-17H,2-8,10,13-15,18-19H2,1H3
InChIKeyQYXZOWJCZWZDHL-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.30
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

ethyl 6-phenylhexyl carbonate
CID 67250774
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
decyl 5-phenylpentanoate
CID 91723581
5-phenylpentyl octanoate
CID 102283660
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
4-phenylbutyl 2-heptylundecanoate
CID 129279311
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
4-phenylbutyl 2-butyloctanoate
CID 129279338

Frequently Asked Questions

What is the IUPAC name of heptyl 7-phenylheptyl carbonate?
The IUPAC name of heptyl 7-phenylheptyl carbonate (CID 67251382) is heptyl 7-phenylheptyl carbonate.
What is the SMILES notation for heptyl 7-phenylheptyl carbonate?
The canonical SMILES for heptyl 7-phenylheptyl carbonate is CCCCCCCOC(=O)OCCCCCCCc1ccccc1.
What is the InChIKey of heptyl 7-phenylheptyl carbonate?
The InChIKey is QYXZOWJCZWZDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-2-3-4-7-13-18-23-21(22)24-19-14-8-5-6-10-15-20-16-11-9-12-17-20/h9,11-12,16-17H,2-8,10,13-15,18-19H2,1H3.
What are the key properties of heptyl 7-phenylheptyl carbonate?
heptyl 7-phenylheptyl carbonate has a molecular weight of 334.50 g/mol, XLogP of 6.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 7-phenylheptyl carbonate is sourced from PubChem (CID 67251382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).