(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one

C26H39NO — CID 155622619

IUPAC(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(28)27-22-24-19-17-18-20-25(24)23-27/h6-7,9-10,17-20H,2-5,8,11-16,21-23H2,1H3/b7-6-,10-9-
InChIKeyXGXXKVLISOVPIO-HZJYTTRNSA-N
MW381.60 g/mol
LogP7.34
Rot. Bonds14

About (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one

(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one (PubChem CID 155622619) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one.

Molecular Properties

Compound Name(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one
PubChem CID155622619
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Name(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(28)27-22-24-19-17-18-20-25(24)23-27/h6-7,9-10,17-20H,2-5,8,11-16,21-23H2,1H3/b7-6-,10-9-
InChIKeyXGXXKVLISOVPIO-HZJYTTRNSA-N
XLogP7.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(10E,13E)-nonadeca-10,13-dien-2-one
CID 10333807
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraen-2-one
CID 87555668
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
2-[1-[(9E,12E)-octadeca-9,12-dienoyl]pyrrol-2-yl]acetic acid
CID 66695456

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one?
The IUPAC name of (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one (CID 155622619) is (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one.
What is the SMILES notation for (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one?
The canonical SMILES for (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one?
The InChIKey is XGXXKVLISOVPIO-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26(28)27-22-24-19-17-18-20-25(24)23-27/h6-7,9-10,17-20H,2-5,8,11-16,21-23H2,1H3/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one?
(9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one has a molecular weight of 381.60 g/mol, XLogP of 7.34, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-1-(1,3-dihydroisoindol-2-yl)octadeca-9,12-dien-1-one is sourced from PubChem (CID 155622619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).