2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione

C15H22O4 — CID 142700997

IUPAC2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)CC(C)C(C)OC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C15H22O4/c1-5-9(2)8-10(3)11(4)19-15-13(17)7-6-12(16)14(15)18/h6-7,9-11,18H,5,8H2,1-4H3
InChIKeyQMLBTIXFQFETEB-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.94
Rot. Bonds6

About 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione

2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 142700997) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID142700997
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCC(C)CC(C)C(C)OC1=C(O)C(=O)C=CC1=O
InChIInChI=1S/C15H22O4/c1-5-9(2)8-10(3)11(4)19-15-13(17)7-6-12(16)14(15)18/h6-7,9-11,18H,5,8H2,1-4H3
InChIKeyQMLBTIXFQFETEB-UHFFFAOYSA-N
XLogP2.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6,8-pentamethyldecane
CID 123810037
3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione
CID 71393231
(5R)-2,3,5-trimethylheptane
CID 59882960
3-(5-methylheptan-3-ylamino)-N-propan-2-ylbenzamide
CID 43693956
2-(3-oxopentyl)-4-propan-2-ylidene-3-propan-2-yloxycyclohexa-2,5-dien-1-one
CID 21058707
(2S)-2-ethyl-3,5-dimethylheptanamide
CID 143378708
2,3,5,6,8-pentamethyldecane
CID 123990465
5-ethyl-3,6,8-trimethyldecane
CID 173141656
3,5-dimethylheptane;3,4-dimethylhexane;3,6-dimethyloctane
CID 161182355
3,5-dimethylheptane;ethane
CID 172617343
phenyl 3,5-dimethylheptanoate
CID 142632376
tetrakis(benzene-1,3-diol);2,3-dimethylpentane;propane
CID 159730044

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione (CID 142700997) is 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione is CCC(C)CC(C)C(C)OC1=C(O)C(=O)C=CC1=O.
What is the InChIKey of 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is QMLBTIXFQFETEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-9(2)8-10(3)11(4)19-15-13(17)7-6-12(16)14(15)18/h6-7,9-11,18H,5,8H2,1-4H3.
What are the key properties of 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione?
2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 266.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylheptan-2-yloxy)-3-hydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 142700997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).