butyl 5-phenylnonan-5-yl carbonate

C20H32O3 — CID 174564437

IUPACbutyl 5-phenylnonan-5-yl carbonate
SMILESCCCCOC(=O)OC(CCCC)(CCCC)c1ccccc1
InChIInChI=1S/C20H32O3/c1-4-7-15-20(16-8-5-2,18-13-11-10-12-14-18)23-19(21)22-17-9-6-3/h10-14H,4-9,15-17H2,1-3H3
InChIKeyTVXJBOBRQBRCFB-UHFFFAOYSA-N
MW320.47 g/mol
LogP6.22
Rot. Bonds11

About butyl 5-phenylnonan-5-yl carbonate

butyl 5-phenylnonan-5-yl carbonate (PubChem CID 174564437) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is butyl 5-phenylnonan-5-yl carbonate.

Molecular Properties

Compound Namebutyl 5-phenylnonan-5-yl carbonate
PubChem CID174564437
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namebutyl 5-phenylnonan-5-yl carbonate
SMILESCCCCOC(=O)OC(CCCC)(CCCC)c1ccccc1
InChIInChI=1S/C20H32O3/c1-4-7-15-20(16-8-5-2,18-13-11-10-12-14-18)23-19(21)22-17-9-6-3/h10-14H,4-9,15-17H2,1-3H3
InChIKeyTVXJBOBRQBRCFB-UHFFFAOYSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 56.22
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

butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
5-phenylnonan-5-yl dihydrogen phosphite
CID 126613823
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
2-phenylhexan-2-ylurea
CID 121306915
butyl 2-benzyl-2-butylhexanoate
CID 57035745
3-butyl-3-phenylheptan-2-one
CID 11776692
7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
CID 154126549
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of butyl 5-phenylnonan-5-yl carbonate?
The IUPAC name of butyl 5-phenylnonan-5-yl carbonate (CID 174564437) is butyl 5-phenylnonan-5-yl carbonate.
What is the SMILES notation for butyl 5-phenylnonan-5-yl carbonate?
The canonical SMILES for butyl 5-phenylnonan-5-yl carbonate is CCCCOC(=O)OC(CCCC)(CCCC)c1ccccc1.
What is the InChIKey of butyl 5-phenylnonan-5-yl carbonate?
The InChIKey is TVXJBOBRQBRCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-7-15-20(16-8-5-2,18-13-11-10-12-14-18)23-19(21)22-17-9-6-3/h10-14H,4-9,15-17H2,1-3H3.
What are the key properties of butyl 5-phenylnonan-5-yl carbonate?
butyl 5-phenylnonan-5-yl carbonate has a molecular weight of 320.47 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-phenylnonan-5-yl carbonate is sourced from PubChem (CID 174564437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).