1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane

C27H52O2 — CID 91616970

IUPAC1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane
SMILESCCCCCCCCCCCCOC1CCCC(COC2CCCCCC2)CC1
InChIInChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-12-15-23-28-27-20-16-17-25(21-22-27)24-29-26-18-13-10-11-14-19-26/h25-27H,2-24H2,1H3
InChIKeyFVTAEWJWJMKEJZ-UHFFFAOYSA-N
MW408.71 g/mol
LogP8.61
Rot. Bonds15

About 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane

1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane (PubChem CID 91616970) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane.

Molecular Properties

Compound Name1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane
PubChem CID91616970
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane
SMILESCCCCCCCCCCCCOC1CCCC(COC2CCCCCC2)CC1
InChIInChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-12-15-23-28-27-20-16-17-25(21-22-27)24-29-26-18-13-10-11-14-19-26/h25-27H,2-24H2,1H3
InChIKeyFVTAEWJWJMKEJZ-UHFFFAOYSA-N
XLogP8.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentadecoxycyclopentane
CID 155570194
octoxycyclopentane
CID 14691467
heptoxycyclopropane
CID 54099544
1-ethyl-4-hexoxycyclohexane
CID 142019346
butoxycyclobutane
CID 54057236
cyclohexane;octan-1-ol;octoxycyclohexane
CID 157453756
1-(cyclohexylmethoxy)-4-methylcyclohexane
CID 21137244
1-ethoxy-4-hexoxycyclohexane
CID 147022477
8-cycloheptyloxyoctoxycycloheptane
CID 173292672
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
1-methyl-4-[(4-propoxycyclohexyl)oxymethyl]cyclohexane
CID 137428589
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835

Frequently Asked Questions

What is the IUPAC name of 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane?
The IUPAC name of 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane (CID 91616970) is 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane.
What is the SMILES notation for 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane?
The canonical SMILES for 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane is CCCCCCCCCCCCOC1CCCC(COC2CCCCCC2)CC1.
What is the InChIKey of 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane?
The InChIKey is FVTAEWJWJMKEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-12-15-23-28-27-20-16-17-25(21-22-27)24-29-26-18-13-10-11-14-19-26/h25-27H,2-24H2,1H3.
What are the key properties of 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane?
1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane has a molecular weight of 408.71 g/mol, XLogP of 8.61, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptyloxymethyl)-4-dodecoxycycloheptane is sourced from PubChem (CID 91616970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).