(1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol

C26H46O2 — CID 123309985

IUPAC(1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol
SMILESCCC(C)(C)CC(C1C=C(C(O)OC2(C)CCCCC2)C=CC1)C(C)(C)CC
InChIInChI=1S/C26H46O2/c1-8-24(3,4)19-22(25(5,6)9-2)20-14-13-15-21(18-20)23(27)28-26(7)16-11-10-12-17-26/h13,15,18,20,22-23,27H,8-12,14,16-17,19H2,1-7H3
InChIKeyKZXZZJLATPVPJQ-UHFFFAOYSA-N
MW390.65 g/mol
LogP7.43
Rot. Bonds9

About (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol

(1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol (PubChem CID 123309985) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name(1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol
PubChem CID123309985
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name(1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol
SMILESCCC(C)(C)CC(C1C=C(C(O)OC2(C)CCCCC2)C=CC1)C(C)(C)CC
InChIInChI=1S/C26H46O2/c1-8-24(3,4)19-22(25(5,6)9-2)20-14-13-15-21(18-20)23(27)28-26(7)16-11-10-12-17-26/h13,15,18,20,22-23,27H,8-12,14,16-17,19H2,1-7H3
InChIKeyKZXZZJLATPVPJQ-UHFFFAOYSA-N
XLogP7.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol (CID 123309985) is (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol is CCC(C)(C)CC(C1C=C(C(O)OC2(C)CCCCC2)C=CC1)C(C)(C)CC.
What is the InChIKey of (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is KZXZZJLATPVPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-8-24(3,4)19-22(25(5,6)9-2)20-14-13-15-21(18-20)23(27)28-26(7)16-11-10-12-17-26/h13,15,18,20,22-23,27H,8-12,14,16-17,19H2,1-7H3.
What are the key properties of (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol?
(1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 390.65 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)oxy-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 123309985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).