3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione

C21H32O3 — CID 11267579

IUPAC3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C([C@@H]2CC(C)CC[C@H]2C(C)C)=C(O)C1=O
InChIInChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h12-14,16-17,24H,5-11H2,1-4H3/t14?,16-,17+/m0/s1
InChIKeyQQCSCPAIMCIKEL-MWSTZMHHSA-N
MW332.48 g/mol
LogP5.17
Rot. Bonds6

About 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione

3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11267579) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID11267579
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C([C@@H]2CC(C)CC[C@H]2C(C)C)=C(O)C1=O
InChIInChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h12-14,16-17,24H,5-11H2,1-4H3/t14?,16-,17+/m0/s1
InChIKeyQQCSCPAIMCIKEL-MWSTZMHHSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(5-hydroxy-5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 172510918
4-[2,4-dihydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-6-pentylphenyl]-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 172869952
5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 144945863
4-iodo-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene-1,3-diol
CID 170456936
1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
CID 170456930
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
1-(chloromethyl)-3,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-2-octadecylbenzene
CID 22142101
4-methyl-1-propan-2-yl-2-[2,3,4,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-1,4-dien-1-yl]cyclohexane
CID 154422769
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane
CID 101104006
2-[1,1-bis(5-methyl-2-propan-2-ylcyclohexyl)pentyl]-4-methyl-1-propan-2-ylcyclohexane
CID 19033807

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 11267579) is 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=CC(=O)C([C@@H]2CC(C)CC[C@H]2C(C)C)=C(O)C1=O.
What is the InChIKey of 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QQCSCPAIMCIKEL-MWSTZMHHSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h12-14,16-17,24H,5-11H2,1-4H3/t14?,16-,17+/m0/s1.
What are the key properties of 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione?
3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 332.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11267579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).