butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate

C27H41NO5 — CID 162665215

IUPACbutyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OCCCC)c2ccccc12
InChIInChI=1S/C27H41NO5/c1-3-5-7-8-11-19-32-25-15-14-22(23-12-9-10-13-24(23)25)16-17-27(20-29,21-30)28-26(31)33-18-6-4-2/h9-10,12-15,29-30H,3-8,11,16-21H2,1-2H3,(H,28,31)
InChIKeyJCOSYCAPTABOLQ-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.37
Rot. Bonds16

About butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate

butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate (PubChem CID 162665215) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
PubChem CID162665215
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Namebutyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OCCCC)c2ccccc12
InChIInChI=1S/C27H41NO5/c1-3-5-7-8-11-19-32-25-15-14-22(23-12-9-10-13-24(23)25)16-17-27(20-29,21-30)28-26(31)33-18-6-4-2/h9-10,12-15,29-30H,3-8,11,16-21H2,1-2H3,(H,28,31)
InChIKeyJCOSYCAPTABOLQ-UHFFFAOYSA-N
XLogP5.37
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The IUPAC name of butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate (CID 162665215) is butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate.
What is the SMILES notation for butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The canonical SMILES for butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate is CCCCCCCOc1ccc(CCC(CO)(CO)NC(=O)OCCCC)c2ccccc12.
What is the InChIKey of butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
The InChIKey is JCOSYCAPTABOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO5/c1-3-5-7-8-11-19-32-25-15-14-22(23-12-9-10-13-24(23)25)16-17-27(20-29,21-30)28-26(31)33-18-6-4-2/h9-10,12-15,29-30H,3-8,11,16-21H2,1-2H3,(H,28,31).
What are the key properties of butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate?
butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 5.37, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate is sourced from PubChem (CID 162665215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).