[6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate

C32H55NO5 — CID 118403515

IUPAC[6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate
SMILESCCCCCCCCCCCCCCCCC1=C(OC)C(=O)C(C)=C(NCCCCC(C)(C)OC=O)C1=O
InChIInChI=1S/C32H55NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-30(36)28(26(2)29(35)31(27)37-5)33-24-21-20-23-32(3,4)38-25-34/h25,33H,6-24H2,1-5H3
InChIKeyJJTDKVITOXLYFP-UHFFFAOYSA-N
MW533.79 g/mol
LogP7.90
Rot. Bonds24

About [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate

[6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate (PubChem CID 118403515) has the molecular formula C32H55NO5 and a molecular weight of 533.79 g/mol. Its IUPAC name is [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate.

Molecular Properties

Compound Name[6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate
PubChem CID118403515
Molecular FormulaC32H55NO5
Molecular Weight533.79 g/mol
Exact Mass533.41
IUPAC Name[6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate
SMILESCCCCCCCCCCCCCCCCC1=C(OC)C(=O)C(C)=C(NCCCCC(C)(C)OC=O)C1=O
InChIInChI=1S/C32H55NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-30(36)28(26(2)29(35)31(27)37-5)33-24-21-20-23-32(3,4)38-25-34/h25,33H,6-24H2,1-5H3
InChIKeyJJTDKVITOXLYFP-UHFFFAOYSA-N
XLogP7.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 131717988
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
2-dec-1-enyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 172776061
[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
CID 141087746
2,3-dimethoxy-5-methyl-6-[(E)-8-nitroheptadec-8-enyl]cyclohexa-2,5-diene-1,4-dione
CID 167227129
2-methylicosan-2-yloxysilane
CID 173002328
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
tert-butyl formate;ethane;N-methylpentan-1-amine
CID 142042302
methyl [2-methyl-1-(pentylamino)propan-2-yl] sulfate
CID 174502971
3-[4-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl]-N-hexylpropanamide
CID 20633329
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol
CID 143782707

Frequently Asked Questions

What is the IUPAC name of [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate?
The IUPAC name of [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate (CID 118403515) is [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate.
What is the SMILES notation for [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate?
The canonical SMILES for [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate is CCCCCCCCCCCCCCCCC1=C(OC)C(=O)C(C)=C(NCCCCC(C)(C)OC=O)C1=O.
What is the InChIKey of [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate?
The InChIKey is JJTDKVITOXLYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-30(36)28(26(2)29(35)31(27)37-5)33-24-21-20-23-32(3,4)38-25-34/h25,33H,6-24H2,1-5H3.
What are the key properties of [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate?
[6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate has a molecular weight of 533.79 g/mol, XLogP of 7.90, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-hexadecyl-4-methoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-2-methylhexan-2-yl] formate is sourced from PubChem (CID 118403515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).