[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate

C18H26O4 — CID 67930268

IUPAC[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate
SMILESCCCCCc1ccc(C2(O)CCC(OC(=O)O)CC2)cc1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-14-6-8-15(9-7-14)18(21)12-10-16(11-13-18)22-17(19)20/h6-9,16,21H,2-5,10-13H2,1H3,(H,19,20)
InChIKeyPVVQZXHODAYTSA-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.24
Rot. Bonds6

About [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate

[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate (PubChem CID 67930268) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate
PubChem CID67930268
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate
SMILESCCCCCc1ccc(C2(O)CCC(OC(=O)O)CC2)cc1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-14-6-8-15(9-7-14)18(21)12-10-16(11-13-18)22-17(19)20/h6-9,16,21H,2-5,10-13H2,1H3,(H,19,20)
InChIKeyPVVQZXHODAYTSA-UHFFFAOYSA-N
XLogP4.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
CID 23181686
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986794
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
[4-hydroxy-4-(4-propylphenyl)cyclohexyl] propyl carbonate
CID 173400083
butyl 4-(4-butylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986675
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] butyl carbonate
CID 173400109
[4-(4-butoxyphenyl)-4-hydroxycyclohexyl] propyl carbonate
CID 173400108
heptyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
CID 173400227
hexyl [4-hydroxy-4-(4-methoxyphenyl)cyclohexyl] carbonate
CID 70405033
3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171957207

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate?
The IUPAC name of [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate (CID 67930268) is [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate.
What is the SMILES notation for [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate?
The canonical SMILES for [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate is CCCCCc1ccc(C2(O)CCC(OC(=O)O)CC2)cc1.
What is the InChIKey of [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate?
The InChIKey is PVVQZXHODAYTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-3-4-5-14-6-8-15(9-7-14)18(21)12-10-16(11-13-18)22-17(19)20/h6-9,16,21H,2-5,10-13H2,1H3,(H,19,20).
What are the key properties of [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate?
[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate has a molecular weight of 306.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate is sourced from PubChem (CID 67930268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).