3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol

C15H26O — CID 173425396

IUPAC3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol
SMILESCCCCCCC(C)(C)C1=CCCC(O)=C1
InChIInChI=1S/C15H26O/c1-4-5-6-7-11-15(2,3)13-9-8-10-14(16)12-13/h9,12,16H,4-8,10-11H2,1-3H3
InChIKeyGXSNCXOBWAUELJ-UHFFFAOYSA-N
MW222.37 g/mol
LogP5.15
Rot. Bonds6

About 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol

3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol (PubChem CID 173425396) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol
PubChem CID173425396
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol
SMILESCCCCCCC(C)(C)C1=CCCC(O)=C1
InChIInChI=1S/C15H26O/c1-4-5-6-7-11-15(2,3)13-9-8-10-14(16)12-13/h9,12,16H,4-8,10-11H2,1-3H3
InChIKeyGXSNCXOBWAUELJ-UHFFFAOYSA-N
XLogP5.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
6-[(1R,2S,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol
CID 71056940
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
2-methyltricosan-2-ylazanium chloride
CID 22269541
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
azanium;13-methylpentacosan-13-ylazanium;difluoride
CID 141148559
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
CID 57144494
2-cyclohexyl-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 21087760
9-(2-methylheptan-2-yl)-2-oxabicyclo[3.3.1]nona-1(9),5,7-trien-6-ol
CID 67725409

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol?
The IUPAC name of 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol (CID 173425396) is 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol?
The canonical SMILES for 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol is CCCCCCC(C)(C)C1=CCCC(O)=C1.
What is the InChIKey of 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol?
The InChIKey is GXSNCXOBWAUELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-4-5-6-7-11-15(2,3)13-9-8-10-14(16)12-13/h9,12,16H,4-8,10-11H2,1-3H3.
What are the key properties of 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol?
3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol has a molecular weight of 222.37 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyloctan-2-yl)cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 173425396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).