3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde

C25H35NO2 — CID 143093672

IUPAC3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde
SMILESC=C(CC)/C1=C/C=C\CCN(c2cc(C=O)ccc2CCCCC)CCOC1
InChIInChI=1S/C25H35NO2/c1-4-6-8-11-23-14-13-22(19-27)18-25(23)26-15-10-7-9-12-24(21(3)5-2)20-28-17-16-26/h7,9,12-14,18-19H,3-6,8,10-11,15-17,20H2,1-2H3/b9-7-,24-12+
InChIKeyIOBSHRTVHWUXPU-OLFUXPTBSA-N
MW381.56 g/mol
LogP5.91
Rot. Bonds8

About 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde

3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde (PubChem CID 143093672) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde.

Molecular Properties

Compound Name3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde
PubChem CID143093672
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde
SMILESC=C(CC)/C1=C/C=C\CCN(c2cc(C=O)ccc2CCCCC)CCOC1
InChIInChI=1S/C25H35NO2/c1-4-6-8-11-23-14-13-22(19-27)18-25(23)26-15-10-7-9-12-24(21(3)5-2)20-28-17-16-26/h7,9,12-14,18-19H,3-6,8,10-11,15-17,20H2,1-2H3/b9-7-,24-12+
InChIKeyIOBSHRTVHWUXPU-OLFUXPTBSA-N
XLogP5.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-pentylbenzaldehyde
CID 57447727
4-heptyl-3-[methyl-[2-(methylamino)ethyl]amino]benzaldehyde;2-methylbuta-1,3-diene;1-[4-morpholin-4-yl-3-[[(E)-pent-2-en-3-yl]oxymethyl]phenyl]pyrrolidin-2-one
CID 143093967
4-(4-methyl-2-morpholin-4-ylphenyl)butanoic acid
CID 117108460
4-(4-methyl-2-morpholin-4-ylphenyl)butan-1-amine
CID 117115698
ethylbenzene;3-fluoro-4-morpholin-4-ylbenzaldehyde;methanol
CID 142383850
4-(4-butylnaphthalen-1-yl)morpholine
CID 135021115
4-butyl-3-(1,3,4,5,7,8-hexahydro-2-benzazepin-2-yl)benzaldehyde;ethyl (E)-3-[4-[1-(methylamino)pentyl]phenyl]prop-2-enoate;propane
CID 143186700
2,4-dipentylbenzaldehyde
CID 19008550
3-(3-amino-4-morpholin-4-ylphenyl)-N-pentylpropanamide
CID 39112930
methanol;3-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
CID 143409868
4-but-1-en-2-yl-1-hexyl-2-methylbenzene
CID 142931159
4-ethenyl-2-octadecylbenzoic acid
CID 67535409

Frequently Asked Questions

What is the IUPAC name of 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde?
The IUPAC name of 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde (CID 143093672) is 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde.
What is the SMILES notation for 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde?
The canonical SMILES for 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde is C=C(CC)/C1=C/C=C\CCN(c2cc(C=O)ccc2CCCCC)CCOC1.
What is the InChIKey of 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde?
The InChIKey is IOBSHRTVHWUXPU-OLFUXPTBSA-N. The full InChI is InChI=1S/C25H35NO2/c1-4-6-8-11-23-14-13-22(19-27)18-25(23)26-15-10-7-9-12-24(21(3)5-2)20-28-17-16-26/h7,9,12-14,18-19H,3-6,8,10-11,15-17,20H2,1-2H3/b9-7-,24-12+.
What are the key properties of 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde?
3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde has a molecular weight of 381.56 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7Z,9Z)-10-but-1-en-2-yl-1-oxa-4-azacycloundeca-7,9-dien-4-yl]-4-pentylbenzaldehyde is sourced from PubChem (CID 143093672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).