1-(4-dodecoxyphenyl)ethyl carbamate

C21H35NO3 — CID 67909765

IUPAC1-(4-dodecoxyphenyl)ethyl carbamate
SMILESCCCCCCCCCCCCOc1ccc(C(C)OC(N)=O)cc1
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-10-11-12-17-24-20-15-13-19(14-16-20)18(2)25-21(22)23/h13-16,18H,3-12,17H2,1-2H3,(H2,22,23)
InChIKeyOCHFNGROVXKAHK-UHFFFAOYSA-N
MW349.51 g/mol
LogP6.14
Rot. Bonds14

About 1-(4-dodecoxyphenyl)ethyl carbamate

1-(4-dodecoxyphenyl)ethyl carbamate (PubChem CID 67909765) has the molecular formula C21H35NO3 and a molecular weight of 349.51 g/mol. Its IUPAC name is 1-(4-dodecoxyphenyl)ethyl carbamate.

Molecular Properties

Compound Name1-(4-dodecoxyphenyl)ethyl carbamate
PubChem CID67909765
Molecular FormulaC21H35NO3
Molecular Weight349.51 g/mol
Exact Mass349.26
IUPAC Name1-(4-dodecoxyphenyl)ethyl carbamate
SMILESCCCCCCCCCCCCOc1ccc(C(C)OC(N)=O)cc1
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-10-11-12-17-24-20-15-13-19(14-16-20)18(2)25-21(22)23/h13-16,18H,3-12,17H2,1-2H3,(H2,22,23)
InChIKeyOCHFNGROVXKAHK-UHFFFAOYSA-N
XLogP6.14
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.51
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate
CID 22162520
1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate
CID 22162436
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate
CID 19763091
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693453
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040

Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecoxyphenyl)ethyl carbamate?
The IUPAC name of 1-(4-dodecoxyphenyl)ethyl carbamate (CID 67909765) is 1-(4-dodecoxyphenyl)ethyl carbamate.
What is the SMILES notation for 1-(4-dodecoxyphenyl)ethyl carbamate?
The canonical SMILES for 1-(4-dodecoxyphenyl)ethyl carbamate is CCCCCCCCCCCCOc1ccc(C(C)OC(N)=O)cc1.
What is the InChIKey of 1-(4-dodecoxyphenyl)ethyl carbamate?
The InChIKey is OCHFNGROVXKAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-10-11-12-17-24-20-15-13-19(14-16-20)18(2)25-21(22)23/h13-16,18H,3-12,17H2,1-2H3,(H2,22,23).
What are the key properties of 1-(4-dodecoxyphenyl)ethyl carbamate?
1-(4-dodecoxyphenyl)ethyl carbamate has a molecular weight of 349.51 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecoxyphenyl)ethyl carbamate is sourced from PubChem (CID 67909765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).