2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione

C23H34O4 — CID 19757176

IUPAC2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC#CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h18H,4-6,9-17H2,1-3H3
InChIKeyBGHIVZILLWYTOY-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.27
Rot. Bonds13

About 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione

2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione (PubChem CID 19757176) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione
PubChem CID19757176
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC#CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h18H,4-6,9-17H2,1-3H3
InChIKeyBGHIVZILLWYTOY-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione (CID 19757176) is 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione is CCCCC#CCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BGHIVZILLWYTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h18H,4-6,9-17H2,1-3H3.
What are the key properties of 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione?
2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 374.52 g/mol, XLogP of 5.27, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-3-pentadec-10-ynylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 19757176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).