4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol

C35H70O3 — CID 159289902

IUPAC4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(C(C)(C)C)CC1.CCC1(O)CCC(C(C)(C)C)CC1.COC1(C)CCC(C(C)(C)C)CC1
InChIInChI=1S/2C12H24O.C11H22O/c1-11(2,3)10-6-8-12(4,13-5)9-7-10;1-5-12(13)8-6-10(7-9-12)11(2,3)4;1-10(2,3)9-5-7-11(4,12)8-6-9/h10H,6-9H2,1-5H3;10,13H,5-9H2,1-4H3;9,12H,5-8H2,1-4H3
InChIKeyKZZDILZAJXCPSI-UHFFFAOYSA-N
MW538.94 g/mol
LogP9.97
Rot. Bonds2

About 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol

4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol (PubChem CID 159289902) has the molecular formula C35H70O3 and a molecular weight of 538.94 g/mol. Its IUPAC name is 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol
PubChem CID159289902
Molecular FormulaC35H70O3
Molecular Weight538.94 g/mol
Exact Mass538.53
IUPAC Name4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(C(C)(C)C)CC1.CCC1(O)CCC(C(C)(C)C)CC1.COC1(C)CCC(C(C)(C)C)CC1
InChIInChI=1S/2C12H24O.C11H22O/c1-11(2,3)10-6-8-12(4,13-5)9-7-10;1-5-12(13)8-6-10(7-9-12)11(2,3)4;1-10(2,3)9-5-7-11(4,12)8-6-9/h10H,6-9H2,1-5H3;10,13H,5-9H2,1-4H3;9,12H,5-8H2,1-4H3
InChIKeyKZZDILZAJXCPSI-UHFFFAOYSA-N
XLogP9.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol (CID 159289902) is 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol is CC1(O)CCC(C(C)(C)C)CC1.CCC1(O)CCC(C(C)(C)C)CC1.COC1(C)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol?
The InChIKey is KZZDILZAJXCPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24O.C11H22O/c1-11(2,3)10-6-8-12(4,13-5)9-7-10;1-5-12(13)8-6-10(7-9-12)11(2,3)4;1-10(2,3)9-5-7-11(4,12)8-6-9/h10H,6-9H2,1-5H3;10,13H,5-9H2,1-4H3;9,12H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol?
4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol has a molecular weight of 538.94 g/mol, XLogP of 9.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-ethylcyclohexan-1-ol;4-tert-butyl-1-methoxy-1-methylcyclohexane;4-tert-butyl-1-methylcyclohexan-1-ol is sourced from PubChem (CID 159289902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).