(2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid

C18H19NO6 — CID 132599517

IUPAC(2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid
SMILESC/C(=C\Cc1c(O)cc2c(c1O)C(=O)NC2=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C18H19NO6/c1-9(4-3-5-10(2)18(24)25)6-7-11-13(20)8-12-14(15(11)21)17(23)19-16(12)22/h5-6,8,20-21H,3-4,7H2,1-2H3,(H,24,25)(H,19,22,23)/b9-6+,10-5+
InChIKeyUCVWIZICIZWNPQ-TXFIJWAUSA-N
MW345.35 g/mol
LogP2.28
Rot. Bonds6

About (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid

(2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid (PubChem CID 132599517) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid
PubChem CID132599517
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid
SMILESC/C(=C\Cc1c(O)cc2c(c1O)C(=O)NC2=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C18H19NO6/c1-9(4-3-5-10(2)18(24)25)6-7-11-13(20)8-12-14(15(11)21)17(23)19-16(12)22/h5-6,8,20-21H,3-4,7H2,1-2H3,(H,24,25)(H,19,22,23)/b9-6+,10-5+
InChIKeyUCVWIZICIZWNPQ-TXFIJWAUSA-N
XLogP2.28
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 132989105
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)isoindole-1,3-dione
CID 68508915
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 14186718
(2Z,6E,10E,14E,18E,22E)-24-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,6,10,14,18,22-hexamethyltetracosa-2,6,10,14,18,22-hexaenoic acid
CID 67947642
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330
(2R,3R)-6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 162856949
5-[2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 11825998

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid?
The IUPAC name of (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid (CID 132599517) is (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid is C/C(=C\Cc1c(O)cc2c(c1O)C(=O)NC2=O)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid?
The InChIKey is UCVWIZICIZWNPQ-TXFIJWAUSA-N. The full InChI is InChI=1S/C18H19NO6/c1-9(4-3-5-10(2)18(24)25)6-7-11-13(20)8-12-14(15(11)21)17(23)19-16(12)22/h5-6,8,20-21H,3-4,7H2,1-2H3,(H,24,25)(H,19,22,23)/b9-6+,10-5+.
What are the key properties of (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid?
(2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid has a molecular weight of 345.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-8-(4,6-dihydroxy-1,3-dioxoisoindol-5-yl)-2,6-dimethylocta-2,6-dienoic acid is sourced from PubChem (CID 132599517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).