2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride

C26H45ClO2 — CID 175360456

IUPAC2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCCCCCCCCCCC1=C(CCCCCCCCCC)C(=O)C=CC1=O.Cl
InChIInChI=1S/C26H44O2.ClH/c1-3-5-7-9-11-13-15-17-19-23-24(26(28)22-21-25(23)27)20-18-16-14-12-10-8-6-4-2;/h21-22H,3-20H2,1-2H3;1H
InChIKeyQRTUNDYHNUJHSW-UHFFFAOYSA-N
MW425.10 g/mol
LogP8.47
Rot. Bonds18

About 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride

2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride (PubChem CID 175360456) has the molecular formula C26H45ClO2 and a molecular weight of 425.10 g/mol. Its IUPAC name is 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
PubChem CID175360456
Molecular FormulaC26H45ClO2
Molecular Weight425.10 g/mol
Exact Mass424.31
IUPAC Name2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
SMILESCCCCCCCCCCC1=C(CCCCCCCCCC)C(=O)C=CC1=O.Cl
InChIInChI=1S/C26H44O2.ClH/c1-3-5-7-9-11-13-15-17-19-23-24(26(28)22-21-25(23)27)20-18-16-14-12-10-8-6-4-2;/h21-22H,3-20H2,1-2H3;1H
InChIKeyQRTUNDYHNUJHSW-UHFFFAOYSA-N
XLogP8.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.10
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 22392317
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
CID 101003600
2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione
CID 132556062
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
icosane;tetrahydrochloride
CID 143212018
bis(heptane);hydrochloride
CID 160833718
nonadecane;hydrochloride
CID 172821128
pentacosane;hydrochloride
CID 172714496

Frequently Asked Questions

What is the IUPAC name of 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride?
The IUPAC name of 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride (CID 175360456) is 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride.
What is the SMILES notation for 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride?
The canonical SMILES for 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride is CCCCCCCCCCC1=C(CCCCCCCCCC)C(=O)C=CC1=O.Cl.
What is the InChIKey of 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride?
The InChIKey is QRTUNDYHNUJHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2.ClH/c1-3-5-7-9-11-13-15-17-19-23-24(26(28)22-21-25(23)27)20-18-16-14-12-10-8-6-4-2;/h21-22H,3-20H2,1-2H3;1H.
What are the key properties of 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride?
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride has a molecular weight of 425.10 g/mol, XLogP of 8.47, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride is sourced from PubChem (CID 175360456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).