spiro[5.5]undecan-5-ylmethyl octadecanoate

C30H56O2 — CID 22759869

IUPACspiro[5.5]undecan-5-ylmethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1CCCCC12CCCCC2
InChIInChI=1S/C30H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-29(31)32-27-28-22-18-21-26-30(28)24-19-16-20-25-30/h28H,2-27H2,1H3
InChIKeyFIQKRVRZCVNBBW-UHFFFAOYSA-N
MW448.78 g/mol
LogP9.93
Rot. Bonds18

About spiro[5.5]undecan-5-ylmethyl octadecanoate

spiro[5.5]undecan-5-ylmethyl octadecanoate (PubChem CID 22759869) has the molecular formula C30H56O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is spiro[5.5]undecan-5-ylmethyl octadecanoate.

Molecular Properties

Compound Namespiro[5.5]undecan-5-ylmethyl octadecanoate
PubChem CID22759869
Molecular FormulaC30H56O2
Molecular Weight448.78 g/mol
Exact Mass448.43
IUPAC Namespiro[5.5]undecan-5-ylmethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1CCCCC12CCCCC2
InChIInChI=1S/C30H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-29(31)32-27-28-22-18-21-26-30(28)24-19-16-20-25-30/h28H,2-27H2,1H3
InChIKeyFIQKRVRZCVNBBW-UHFFFAOYSA-N
XLogP9.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 59.93
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

cycloheptylmethyl tridecanoate
CID 54548120
cycloheptylmethyl hexanoate
CID 54549126
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
cyclobutylmethyl octanoate
CID 176885511
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
4-octylspiro[4.5]decane
CID 139968258
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142

Frequently Asked Questions

What is the IUPAC name of spiro[5.5]undecan-5-ylmethyl octadecanoate?
The IUPAC name of spiro[5.5]undecan-5-ylmethyl octadecanoate (CID 22759869) is spiro[5.5]undecan-5-ylmethyl octadecanoate.
What is the SMILES notation for spiro[5.5]undecan-5-ylmethyl octadecanoate?
The canonical SMILES for spiro[5.5]undecan-5-ylmethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1CCCCC12CCCCC2.
What is the InChIKey of spiro[5.5]undecan-5-ylmethyl octadecanoate?
The InChIKey is FIQKRVRZCVNBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-29(31)32-27-28-22-18-21-26-30(28)24-19-16-20-25-30/h28H,2-27H2,1H3.
What are the key properties of spiro[5.5]undecan-5-ylmethyl octadecanoate?
spiro[5.5]undecan-5-ylmethyl octadecanoate has a molecular weight of 448.78 g/mol, XLogP of 9.93, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[5.5]undecan-5-ylmethyl octadecanoate is sourced from PubChem (CID 22759869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).