butyl (4-decylphenyl) carbonate

C21H34O3 — CID 118690266

IUPACbutyl (4-decylphenyl) carbonate
SMILESCCCCCCCCCCc1ccc(OC(=O)OCCCC)cc1
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-12-13-19-14-16-20(17-15-19)24-21(22)23-18-6-4-2/h14-17H,3-13,18H2,1-2H3
InChIKeyPTWUABWIXZMNJR-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.69
Rot. Bonds13

About butyl (4-decylphenyl) carbonate

butyl (4-decylphenyl) carbonate (PubChem CID 118690266) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is butyl (4-decylphenyl) carbonate.

Molecular Properties

Compound Namebutyl (4-decylphenyl) carbonate
PubChem CID118690266
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namebutyl (4-decylphenyl) carbonate
SMILESCCCCCCCCCCc1ccc(OC(=O)OCCCC)cc1
InChIInChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-12-13-19-14-16-20(17-15-19)24-21(22)23-18-6-4-2/h14-17H,3-13,18H2,1-2H3
InChIKeyPTWUABWIXZMNJR-UHFFFAOYSA-N
XLogP6.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-decylphenyl) heptyl carbonate
CID 118690290
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
ethyl (4-pentylphenyl) carbonate
CID 118690159
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
(4-aminophenyl) decyl carbonate
CID 139745082
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
(4-decylphenyl) acetate
CID 57064765

Frequently Asked Questions

What is the IUPAC name of butyl (4-decylphenyl) carbonate?
The IUPAC name of butyl (4-decylphenyl) carbonate (CID 118690266) is butyl (4-decylphenyl) carbonate.
What is the SMILES notation for butyl (4-decylphenyl) carbonate?
The canonical SMILES for butyl (4-decylphenyl) carbonate is CCCCCCCCCCc1ccc(OC(=O)OCCCC)cc1.
What is the InChIKey of butyl (4-decylphenyl) carbonate?
The InChIKey is PTWUABWIXZMNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-5-7-8-9-10-11-12-13-19-14-16-20(17-15-19)24-21(22)23-18-6-4-2/h14-17H,3-13,18H2,1-2H3.
What are the key properties of butyl (4-decylphenyl) carbonate?
butyl (4-decylphenyl) carbonate has a molecular weight of 334.50 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4-decylphenyl) carbonate is sourced from PubChem (CID 118690266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).