acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate

C20H36O4 — CID 174817653

IUPACacetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
SMILESCC(=O)O.CCCCCCCC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H32O2.C2H4O2/c1-5-6-7-8-9-10-16(19)20-15-13-14-11-12-18(15,4)17(14,2)3;1-2(3)4/h14-15H,5-13H2,1-4H3;1H3,(H,3,4)/t14-,15+,18-;/m1./s1
InChIKeyYDPFZSYMZJXASG-GDUZTWOJSA-N
MW340.50 g/mol
LogP5.20
Rot. Bonds7

About acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate

acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate (PubChem CID 174817653) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate.

Molecular Properties

Compound Nameacetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
PubChem CID174817653
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nameacetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
SMILESCC(=O)O.CCCCCCCC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H32O2.C2H4O2/c1-5-6-7-8-9-10-16(19)20-15-13-14-11-12-18(15,4)17(14,2)3;1-2(3)4/h14-15H,5-13H2,1-4H3;1H3,(H,3,4)/t14-,15+,18-;/m1./s1
InChIKeyYDPFZSYMZJXASG-GDUZTWOJSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate with MolForge

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Launch Full Analysis

Related Compounds

bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 170937807
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
CID 174833165
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
CID 168962303
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate
CID 78925584
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
octanoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175142165
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate
CID 174476747
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate?
The IUPAC name of acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate (CID 174817653) is acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate.
What is the SMILES notation for acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate?
The canonical SMILES for acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate is CC(=O)O.CCCCCCCC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate?
The InChIKey is YDPFZSYMZJXASG-GDUZTWOJSA-N. The full InChI is InChI=1S/C18H32O2.C2H4O2/c1-5-6-7-8-9-10-16(19)20-15-13-14-11-12-18(15,4)17(14,2)3;1-2(3)4/h14-15H,5-13H2,1-4H3;1H3,(H,3,4)/t14-,15+,18-;/m1./s1.
What are the key properties of acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate?
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate has a molecular weight of 340.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate is sourced from PubChem (CID 174817653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).