(4-pentylcyclohexyl) hydrogen carbonate

C12H22O3 — CID 22076680

IUPAC(4-pentylcyclohexyl) hydrogen carbonate
SMILESCCCCCC1CCC(OC(=O)O)CC1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-10-6-8-11(9-7-10)15-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyCICJVQMWAKQIBK-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.82
Rot. Bonds5

About (4-pentylcyclohexyl) hydrogen carbonate

(4-pentylcyclohexyl) hydrogen carbonate (PubChem CID 22076680) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (4-pentylcyclohexyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) hydrogen carbonate
PubChem CID22076680
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(4-pentylcyclohexyl) hydrogen carbonate
SMILESCCCCCC1CCC(OC(=O)O)CC1
InChIInChI=1S/C12H22O3/c1-2-3-4-5-10-6-8-11(9-7-10)15-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
InChIKeyCICJVQMWAKQIBK-UHFFFAOYSA-N
XLogP3.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-dodecylcyclohexyl) 2-chlorobutanoate
CID 155660051
(4-dodecylcyclohexyl) 2-bromopentanoate
CID 155660035
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) hydrogen carbonate?
The IUPAC name of (4-pentylcyclohexyl) hydrogen carbonate (CID 22076680) is (4-pentylcyclohexyl) hydrogen carbonate.
What is the SMILES notation for (4-pentylcyclohexyl) hydrogen carbonate?
The canonical SMILES for (4-pentylcyclohexyl) hydrogen carbonate is CCCCCC1CCC(OC(=O)O)CC1.
What is the InChIKey of (4-pentylcyclohexyl) hydrogen carbonate?
The InChIKey is CICJVQMWAKQIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-5-10-6-8-11(9-7-10)15-12(13)14/h10-11H,2-9H2,1H3,(H,13,14).
What are the key properties of (4-pentylcyclohexyl) hydrogen carbonate?
(4-pentylcyclohexyl) hydrogen carbonate has a molecular weight of 214.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) hydrogen carbonate is sourced from PubChem (CID 22076680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).