5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

C20H29NO3 — CID 118465215

IUPAC5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC1=C(NCC)C(O)=C([C@@H]2C=C(C)CCC2)C(=O)C1=O
InChIInChI=1S/C20H29NO3/c1-4-6-7-11-15-17(21-5-2)19(23)16(20(24)18(15)22)14-10-8-9-13(3)12-14/h12,14,21,23H,4-11H2,1-3H3/t14-/m0/s1
InChIKeyCEZVUHXAKQNLFW-AWEZNQCLSA-N
MW331.46 g/mol
LogP4.14
Rot. Bonds7

About 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione (PubChem CID 118465215) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
PubChem CID118465215
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC1=C(NCC)C(O)=C([C@@H]2C=C(C)CCC2)C(=O)C1=O
InChIInChI=1S/C20H29NO3/c1-4-6-7-11-15-17(21-5-2)19(23)16(20(24)18(15)22)14-10-8-9-13(3)12-14/h12,14,21,23H,4-11H2,1-3H3/t14-/m0/s1
InChIKeyCEZVUHXAKQNLFW-AWEZNQCLSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-3-methylcyclohex-2-en-1-yl]-6-(2-methylpropylamino)-3-nitroso-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 142438306
4-hydroxy-5-(3-methylbutylamino)-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 135244474
4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methylpropylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118465242
4-hydroxy-3-[(1R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methylpropylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 126581927
5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 144945863
5-(benzylamino)-4-hydroxy-3-[(1R,5R)-3-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 168900312
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
2-(3-methylcyclohex-2-en-1-yl)-4-methylsulfonyl-5-pentylbenzene-1,3-diol
CID 155576080
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
2-(aziridin-2-yl)-6-(3-methylcyclohex-2-en-1-yl)-3-pentylphenol
CID 155575319
CID 164591569
CID 164591569

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione (CID 118465215) is 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione is CCCCCC1=C(NCC)C(O)=C([C@@H]2C=C(C)CCC2)C(=O)C1=O.
What is the InChIKey of 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is CEZVUHXAKQNLFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29NO3/c1-4-6-7-11-15-17(21-5-2)19(23)16(20(24)18(15)22)14-10-8-9-13(3)12-14/h12,14,21,23H,4-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione?
5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 331.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-4-hydroxy-3-[(1S)-3-methylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118465215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).