[3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid

C20H29NO5 — CID 10690086

IUPAC[3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid
SMILESCCCCCCCOc1ccc(CCC2(NC(=O)O)CCOC2=O)cc1
InChIInChI=1S/C20H29NO5/c1-2-3-4-5-6-14-25-17-9-7-16(8-10-17)11-12-20(21-19(23)24)13-15-26-18(20)22/h7-10,21H,2-6,11-15H2,1H3,(H,23,24)
InChIKeyQGYNYIWECGENRP-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.92
Rot. Bonds11

About [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid

[3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid (PubChem CID 10690086) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid.

Molecular Properties

Compound Name[3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid
PubChem CID10690086
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name[3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid
SMILESCCCCCCCOc1ccc(CCC2(NC(=O)O)CCOC2=O)cc1
InChIInChI=1S/C20H29NO5/c1-2-3-4-5-6-14-25-17-9-7-16(8-10-17)11-12-20(21-19(23)24)13-15-26-18(20)22/h7-10,21H,2-6,11-15H2,1H3,(H,23,24)
InChIKeyQGYNYIWECGENRP-UHFFFAOYSA-N
XLogP3.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
1-nonoxy-4-propylbenzene
CID 118632119
1-hexoxy-4-pentylbenzene
CID 54277450
2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 87965636
5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine
CID 11567503
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
(Z)-3-[2-(4-decoxyphenyl)ethyl]-4-hydroxypent-3-en-2-one
CID 10440250
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid?
The IUPAC name of [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid (CID 10690086) is [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid.
What is the SMILES notation for [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid?
The canonical SMILES for [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid is CCCCCCCOc1ccc(CCC2(NC(=O)O)CCOC2=O)cc1.
What is the InChIKey of [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid?
The InChIKey is QGYNYIWECGENRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-2-3-4-5-6-14-25-17-9-7-16(8-10-17)11-12-20(21-19(23)24)13-15-26-18(20)22/h7-10,21H,2-6,11-15H2,1H3,(H,23,24).
What are the key properties of [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid?
[3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid has a molecular weight of 363.45 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid is sourced from PubChem (CID 10690086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).