4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol

C27H50O5 — CID 137435875

IUPAC4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol
SMILESCCCC(CCOC1CCC(O)CC1)OC1CCC(OC2CCC(OC(C)C)CC2)CC1
InChIInChI=1S/C27H50O5/c1-4-5-23(18-19-29-22-8-6-21(28)7-9-22)31-25-14-16-27(17-15-25)32-26-12-10-24(11-13-26)30-20(2)3/h20-28H,4-19H2,1-3H3
InChIKeyKAVIDVREYCBRAJ-UHFFFAOYSA-N
MW454.69 g/mol
LogP5.95
Rot. Bonds12

About 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol

4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol (PubChem CID 137435875) has the molecular formula C27H50O5 and a molecular weight of 454.69 g/mol. Its IUPAC name is 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol
PubChem CID137435875
Molecular FormulaC27H50O5
Molecular Weight454.69 g/mol
Exact Mass454.37
IUPAC Name4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol
SMILESCCCC(CCOC1CCC(O)CC1)OC1CCC(OC2CCC(OC(C)C)CC2)CC1
InChIInChI=1S/C27H50O5/c1-4-5-23(18-19-29-22-8-6-21(28)7-9-22)31-25-14-16-27(17-15-25)32-26-12-10-24(11-13-26)30-20(2)3/h20-28H,4-19H2,1-3H3
InChIKeyKAVIDVREYCBRAJ-UHFFFAOYSA-N
XLogP5.95
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol?
The IUPAC name of 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol (CID 137435875) is 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol?
The canonical SMILES for 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol is CCCC(CCOC1CCC(O)CC1)OC1CCC(OC2CCC(OC(C)C)CC2)CC1.
What is the InChIKey of 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol?
The InChIKey is KAVIDVREYCBRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O5/c1-4-5-23(18-19-29-22-8-6-21(28)7-9-22)31-25-14-16-27(17-15-25)32-26-12-10-24(11-13-26)30-20(2)3/h20-28H,4-19H2,1-3H3.
What are the key properties of 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol?
4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol has a molecular weight of 454.69 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-propan-2-yloxycyclohexyl)oxycyclohexyl]oxyhexoxy]cyclohexan-1-ol is sourced from PubChem (CID 137435875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).