2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid

C27H33NO2 — CID 90334014

IUPAC2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid
SMILESC=CCNCCC(C)(C)CC(CCc1c2ccccc2cc2ccccc12)C(=O)O
InChIInChI=1S/C27H33NO2/c1-4-16-28-17-15-27(2,3)19-22(26(29)30)13-14-25-23-11-7-5-9-20(23)18-21-10-6-8-12-24(21)25/h4-12,18,22,28H,1,13-17,19H2,2-3H3,(H,29,30)
InChIKeyOFVRIUSJQCDYAS-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.21
Rot. Bonds11

About 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid

2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid (PubChem CID 90334014) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid
PubChem CID90334014
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid
SMILESC=CCNCCC(C)(C)CC(CCc1c2ccccc2cc2ccccc12)C(=O)O
InChIInChI=1S/C27H33NO2/c1-4-16-28-17-15-27(2,3)19-22(26(29)30)13-14-25-23-11-7-5-9-20(23)18-21-10-6-8-12-24(21)25/h4-12,18,22,28H,1,13-17,19H2,2-3H3,(H,29,30)
InChIKeyOFVRIUSJQCDYAS-UHFFFAOYSA-N
XLogP6.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate
CID 90334015
2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol
CID 13375380
4-anthracen-9-yl-2,2-difluorobutanoic acid
CID 175399771
N-tert-butyl-2-[1-[(prop-2-enylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053679
2-(2-methoxynaphthalen-1-yl)-2-(prop-2-enylamino)acetic acid
CID 62354053
tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
CID 102371145
2-anthracen-9-ylethyl prop-2-enoate
CID 18335281
2-hydroxy-4,4-dimethyl-6-naphthalen-1-ylhexanoic acid
CID 174514046
N-(anthracen-9-ylmethyl)octan-1-amine;(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131744334
2-acetamido-3-anthracen-9-ylpropanoic acid
CID 54846693
N,N'-bis(anthracen-9-ylmethyl)hexanediamide
CID 101246175
N-[(2R)-4-phenylbutan-2-yl]-2-(prop-2-enylamino)acetamide
CID 97170590

Frequently Asked Questions

What is the IUPAC name of 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid?
The IUPAC name of 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid (CID 90334014) is 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid.
What is the SMILES notation for 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid?
The canonical SMILES for 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid is C=CCNCCC(C)(C)CC(CCc1c2ccccc2cc2ccccc12)C(=O)O.
What is the InChIKey of 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid?
The InChIKey is OFVRIUSJQCDYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-4-16-28-17-15-27(2,3)19-22(26(29)30)13-14-25-23-11-7-5-9-20(23)18-21-10-6-8-12-24(21)25/h4-12,18,22,28H,1,13-17,19H2,2-3H3,(H,29,30).
What are the key properties of 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid?
2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid has a molecular weight of 403.57 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid is sourced from PubChem (CID 90334014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).