dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate

C45H84O4 — CID 3085768

IUPACdodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCC[C@@H]1C=C[C@@H](CCCCCC)[C@H](C(=O)OCCCCCCCCCCCC)C1
InChIInChI=1S/C45H84O4/c1-4-7-10-13-15-17-19-21-26-31-38-48-44(46)35-30-25-23-24-28-33-41-36-37-42(34-29-12-9-6-3)43(40-41)45(47)49-39-32-27-22-20-18-16-14-11-8-5-2/h36-37,41-43H,4-35,38-40H2,1-3H3/t41-,42-,43-/m1/s1
InChIKeyRJBNDRAQWRZKCU-QPHPTHAZSA-N
MW689.16 g/mol
LogP14.42
Rot. Bonds36

About dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate

dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate (PubChem CID 3085768) has the molecular formula C45H84O4 and a molecular weight of 689.16 g/mol. Its IUPAC name is dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namedodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
PubChem CID3085768
Molecular FormulaC45H84O4
Molecular Weight689.16 g/mol
Exact Mass688.64
IUPAC Namedodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCC[C@@H]1C=C[C@@H](CCCCCC)[C@H](C(=O)OCCCCCCCCCCCC)C1
InChIInChI=1S/C45H84O4/c1-4-7-10-13-15-17-19-21-26-31-38-48-44(46)35-30-25-23-24-28-33-41-36-37-42(34-29-12-9-6-3)43(40-41)45(47)49-39-32-27-22-20-18-16-14-11-8-5-2/h36-37,41-43H,4-35,38-40H2,1-3H3/t41-,42-,43-/m1/s1
InChIKeyRJBNDRAQWRZKCU-QPHPTHAZSA-N
XLogP14.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.16
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid
CID 11462312
nonyl pentanoate
CID 568602
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193

Frequently Asked Questions

What is the IUPAC name of dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate?
The IUPAC name of dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate (CID 3085768) is dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate is CCCCCCCCCCCCOC(=O)CCCCCCC[C@@H]1C=C[C@@H](CCCCCC)[C@H](C(=O)OCCCCCCCCCCCC)C1.
What is the InChIKey of dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate?
The InChIKey is RJBNDRAQWRZKCU-QPHPTHAZSA-N. The full InChI is InChI=1S/C45H84O4/c1-4-7-10-13-15-17-19-21-26-31-38-48-44(46)35-30-25-23-24-28-33-41-36-37-42(34-29-12-9-6-3)43(40-41)45(47)49-39-32-27-22-20-18-16-14-11-8-5-2/h36-37,41-43H,4-35,38-40H2,1-3H3/t41-,42-,43-/m1/s1.
What are the key properties of dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate?
dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate has a molecular weight of 689.16 g/mol, XLogP of 14.42, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3085768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).