(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate

C16H28O3 — CID 70462342

IUPAC(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
SMILESCCCCCCCC12CCC(OC(=O)O)(CC1)CC2
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-7-15-8-11-16(12-9-15,13-10-15)19-14(17)18/h2-13H2,1H3,(H,17,18)
InChIKeyKOMXJNCHWFJNPN-UHFFFAOYSA-N
MW268.40 g/mol
LogP5.13
Rot. Bonds7

About (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate

(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate (PubChem CID 70462342) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
PubChem CID70462342
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
SMILESCCCCCCCC12CCC(OC(=O)O)(CC1)CC2
InChIInChI=1S/C16H28O3/c1-2-3-4-5-6-7-15-8-11-16(12-9-15,13-10-15)19-14(17)18/h2-13H2,1H3,(H,17,18)
InChIKeyKOMXJNCHWFJNPN-UHFFFAOYSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.40
LogP ≤ 55.13
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-decylbicyclo[2.2.2]octane-1-carboxylic acid
CID 19799891
(4-carboxyoxy-1-bicyclo[2.2.2]octanyl) hydrogen carbonate
CID 70662194
(4-pentyl-1-bicyclo[2.2.2]octanyl) 4-cyano-4-heptylcyclohexane-1-carboxylate
CID 101395750
4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 22174046
1-methyl-4-pentylbicyclo[2.2.2]octane
CID 13184609
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
11-(3-tridecyl-1-bicyclo[1.1.1]pentanyl)undecanamide
CID 175975616
(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
CID 175429769
3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 25033210
(1-octylcyclopropyl) octanoate
CID 21488075
2-(1-dodecylcyclopropyl)acetic acid
CID 21495392

Frequently Asked Questions

What is the IUPAC name of (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate?
The IUPAC name of (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate (CID 70462342) is (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate.
What is the SMILES notation for (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate?
The canonical SMILES for (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate is CCCCCCCC12CCC(OC(=O)O)(CC1)CC2.
What is the InChIKey of (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate?
The InChIKey is KOMXJNCHWFJNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-2-3-4-5-6-7-15-8-11-16(12-9-15,13-10-15)19-14(17)18/h2-13H2,1H3,(H,17,18).
What are the key properties of (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate?
(4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate has a molecular weight of 268.40 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptyl-1-bicyclo[2.2.2]octanyl) hydrogen carbonate is sourced from PubChem (CID 70462342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).