(E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid

C20H35NO3 — CID 70411994

IUPAC(E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
SMILESCCCCCCNCC1C2CCC(O2)C1CCCC/C=C/C(=O)O
InChIInChI=1S/C20H35NO3/c1-2-3-4-9-14-21-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(22)23/h8,11,16-19,21H,2-7,9-10,12-15H2,1H3,(H,22,23)/b11-8+
InChIKeyGXFIBQXJSWFMQU-DHZHZOJOSA-N
MW337.50 g/mol
LogP4.15
Rot. Bonds13

About (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid

(E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid (PubChem CID 70411994) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
PubChem CID70411994
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name(E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
SMILESCCCCCCNCC1C2CCC(O2)C1CCCC/C=C/C(=O)O
InChIInChI=1S/C20H35NO3/c1-2-3-4-9-14-21-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(22)23/h8,11,16-19,21H,2-7,9-10,12-15H2,1H3,(H,22,23)/b11-8+
InChIKeyGXFIBQXJSWFMQU-DHZHZOJOSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,2S,3S,4R)-3-[[[3-(pentylamino)-3-sulfanylidenepropanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid
CID 57324152
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
(Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70514984
undec-2-enoic acid
CID 519180
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(E)-4-[2-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]but-2-enoic acid
CID 70478357
(Z)-oct-2-enoic acid
CID 5282713

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The IUPAC name of (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid (CID 70411994) is (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid.
What is the SMILES notation for (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The canonical SMILES for (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid is CCCCCCNCC1C2CCC(O2)C1CCCC/C=C/C(=O)O.
What is the InChIKey of (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
The InChIKey is GXFIBQXJSWFMQU-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H35NO3/c1-2-3-4-9-14-21-15-17-16(18-12-13-19(17)24-18)10-7-5-6-8-11-20(22)23/h8,11,16-19,21H,2-7,9-10,12-15H2,1H3,(H,22,23)/b11-8+.
What are the key properties of (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid?
(E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid has a molecular weight of 337.50 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[(hexylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-enoic acid is sourced from PubChem (CID 70411994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).