2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione

C19H26O3 — CID 135244516

IUPAC2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C(C2C=C(C)CC[C@H]2C)=C(O)C1=O
InChIInChI=1S/C19H26O3/c1-4-5-6-7-14-11-16(20)17(19(22)18(14)21)15-10-12(2)8-9-13(15)3/h10-11,13,15,22H,4-9H2,1-3H3/t13-,15?/m1/s1
InChIKeyOCNDNVLLCQADHX-AFYYWNPRSA-N
MW302.41 g/mol
LogP4.45
Rot. Bonds5

About 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione

2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 135244516) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
PubChem CID135244516
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC1=CC(=O)C(C2C=C(C)CC[C@H]2C)=C(O)C1=O
InChIInChI=1S/C19H26O3/c1-4-5-6-7-14-11-16(20)17(19(22)18(14)21)15-10-12(2)8-9-13(15)3/h10-11,13,15,22H,4-9H2,1-3H3/t13-,15?/m1/s1
InChIKeyOCNDNVLLCQADHX-AFYYWNPRSA-N
XLogP4.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 135244516) is 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=CC(=O)C(C2C=C(C)CC[C@H]2C)=C(O)C1=O.
What is the InChIKey of 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OCNDNVLLCQADHX-AFYYWNPRSA-N. The full InChI is InChI=1S/C19H26O3/c1-4-5-6-7-14-11-16(20)17(19(22)18(14)21)15-10-12(2)8-9-13(15)3/h10-11,13,15,22H,4-9H2,1-3H3/t13-,15?/m1/s1.
What are the key properties of 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione?
2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 302.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-3,6-dimethylcyclohex-2-en-1-yl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135244516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).