2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid

C23H30O5 — CID 25007290

IUPAC2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid
SMILESC=C(C)[C@@H]1CCC(C)=CC1C1=C(OCC(=O)O)C(=O)C(CCCCC)=CC1=O
InChIInChI=1S/C23H30O5/c1-5-6-7-8-16-12-19(24)21(23(22(16)27)28-13-20(25)26)18-11-15(4)9-10-17(18)14(2)3/h11-12,17-18H,2,5-10,13H2,1,3-4H3,(H,25,26)/t17-,18?/m0/s1
InChIKeyFJRMCOCAEGJNJK-ZENAZSQFSA-N
MW386.49 g/mol
LogP4.55
Rot. Bonds9

About 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid

2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid (PubChem CID 25007290) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid
PubChem CID25007290
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid
SMILESC=C(C)[C@@H]1CCC(C)=CC1C1=C(OCC(=O)O)C(=O)C(CCCCC)=CC1=O
InChIInChI=1S/C23H30O5/c1-5-6-7-8-16-12-19(24)21(23(22(16)27)28-13-20(25)26)18-11-15(4)9-10-17(18)14(2)3/h11-12,17-18H,2,5-10,13H2,1,3-4H3,(H,25,26)/t17-,18?/m0/s1
InChIKeyFJRMCOCAEGJNJK-ZENAZSQFSA-N
XLogP4.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid (CID 25007290) is 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid is C=C(C)[C@@H]1CCC(C)=CC1C1=C(OCC(=O)O)C(=O)C(CCCCC)=CC1=O.
What is the InChIKey of 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid?
The InChIKey is FJRMCOCAEGJNJK-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H30O5/c1-5-6-7-8-16-12-19(24)21(23(22(16)27)28-13-20(25)26)18-11-15(4)9-10-17(18)14(2)3/h11-12,17-18H,2,5-10,13H2,1,3-4H3,(H,25,26)/t17-,18?/m0/s1.
What are the key properties of 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid?
2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid has a molecular weight of 386.49 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,6-dioxo-5-pentylcyclohexa-1,4-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 25007290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).