hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate

C18H27NO3 — CID 139639174

IUPAChexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate
SMILESC=CC(C)(C)Oc1ccc(NC(=O)OCCCCCC)cc1
InChIInChI=1S/C18H27NO3/c1-5-7-8-9-14-21-17(20)19-15-10-12-16(13-11-15)22-18(3,4)6-2/h6,10-13H,2,5,7-9,14H2,1,3-4H3,(H,19,20)
InChIKeyVUMZUACTGWZHOU-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.16
Rot. Bonds9

About hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate

hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate (PubChem CID 139639174) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate.

Molecular Properties

Compound Namehexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate
PubChem CID139639174
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namehexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate
SMILESC=CC(C)(C)Oc1ccc(NC(=O)OCCCCCC)cc1
InChIInChI=1S/C18H27NO3/c1-5-7-8-9-14-21-17(20)19-15-10-12-16(13-11-15)22-18(3,4)6-2/h6,10-13H,2,5,7-9,14H2,1,3-4H3,(H,19,20)
InChIKeyVUMZUACTGWZHOU-UHFFFAOYSA-N
XLogP5.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-phenylcarbamate
CID 521818
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one
CID 139638747
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158

Frequently Asked Questions

What is the IUPAC name of hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate?
The IUPAC name of hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate (CID 139639174) is hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate.
What is the SMILES notation for hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate?
The canonical SMILES for hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate is C=CC(C)(C)Oc1ccc(NC(=O)OCCCCCC)cc1.
What is the InChIKey of hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate?
The InChIKey is VUMZUACTGWZHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-7-8-9-14-21-17(20)19-15-10-12-16(13-11-15)22-18(3,4)6-2/h6,10-13H,2,5,7-9,14H2,1,3-4H3,(H,19,20).
What are the key properties of hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate?
hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate is sourced from PubChem (CID 139639174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).