[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate

C18H25NO3 — CID 91197376

IUPAC[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate
SMILESCCN(C(=O)Oc1cccc(C#CCCCO)c1)C(C)(C)C
InChIInChI=1S/C18H25NO3/c1-5-19(18(2,3)4)17(21)22-16-12-9-11-15(14-16)10-7-6-8-13-20/h9,11-12,14,20H,5-6,8,13H2,1-4H3
InChIKeyTYTMJVGHOCGYIM-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.43
Rot. Bonds4

About [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate

[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate (PubChem CID 91197376) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate.

Molecular Properties

Compound Name[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate
PubChem CID91197376
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate
SMILESCCN(C(=O)Oc1cccc(C#CCCCO)c1)C(C)(C)C
InChIInChI=1S/C18H25NO3/c1-5-19(18(2,3)4)17(21)22-16-12-9-11-15(14-16)10-7-6-8-13-20/h9,11-12,14,20H,5-6,8,13H2,1-4H3
InChIKeyTYTMJVGHOCGYIM-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
4-[3-(ethoxymethoxy)phenyl]but-3-yn-1-ol
CID 65369770
4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol
CID 60802171
[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate
CID 122583315
4-[3-[2-(diethylamino)ethoxy]phenyl]but-3-yn-1-ol
CID 54923470
(3,4-diaminophenyl) (3-oct-1-ynylphenyl) carbonate
CID 59572119
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol
CID 114284916
5-(4-tert-butylphenyl)pent-4-yn-1-ol
CID 22320751
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
2-[3-(5-hydroxypent-1-ynyl)phenyl]ethyl carbamate
CID 68944423

Frequently Asked Questions

What is the IUPAC name of [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate?
The IUPAC name of [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate (CID 91197376) is [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate.
What is the SMILES notation for [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate?
The canonical SMILES for [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate is CCN(C(=O)Oc1cccc(C#CCCCO)c1)C(C)(C)C.
What is the InChIKey of [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate?
The InChIKey is TYTMJVGHOCGYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-19(18(2,3)4)17(21)22-16-12-9-11-15(14-16)10-7-6-8-13-20/h9,11-12,14,20H,5-6,8,13H2,1-4H3.
What are the key properties of [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate?
[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate has a molecular weight of 303.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate is sourced from PubChem (CID 91197376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).