[(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate

C45H84O2 — CID 11388219

IUPAC[(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCC/C=C/[C@@H]1C[C@@H]1COC(=O)CCC
InChIInChI=1S/C45H84O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-35-41-38-42(41)36-32-29-26-23-20-17-18-21-24-27-30-33-37-43-39-44(43)40-47-45(46)34-4-2/h33,37,41-44H,3-32,34-36,38-40H2,1-2H3/b37-33+/t41-,42+,43-,44-/m1/s1
InChIKeyRIJQRQZWKOVEMV-PKOGLRFHSA-N
MW657.16 g/mol
LogP15.27
Rot. Bonds37

About [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate

[(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate (PubChem CID 11388219) has the molecular formula C45H84O2 and a molecular weight of 657.16 g/mol. Its IUPAC name is [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate
PubChem CID11388219
Molecular FormulaC45H84O2
Molecular Weight657.16 g/mol
Exact Mass656.65
IUPAC Name[(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCC/C=C/[C@@H]1C[C@@H]1COC(=O)CCC
InChIInChI=1S/C45H84O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-35-41-38-42(41)36-32-29-26-23-20-17-18-21-24-27-30-33-37-43-39-44(43)40-47-45(46)34-4-2/h33,37,41-44H,3-32,34-36,38-40H2,1-2H3/b37-33+/t41-,42+,43-,44-/m1/s1
InChIKeyRIJQRQZWKOVEMV-PKOGLRFHSA-N
XLogP15.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.16
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R)-2-[(Z)-hex-1-enyl]cyclopropyl]methyl propanoate
CID 134981820
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
[(E)-dec-2-enyl] butanoate
CID 91749795
10-[(1R,2S)-2-hexylcyclopropyl]decanamide
CID 90478669
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate?
The IUPAC name of [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate (CID 11388219) is [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate.
What is the SMILES notation for [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate?
The canonical SMILES for [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate is CCCCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCC/C=C/[C@@H]1C[C@@H]1COC(=O)CCC.
What is the InChIKey of [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate?
The InChIKey is RIJQRQZWKOVEMV-PKOGLRFHSA-N. The full InChI is InChI=1S/C45H84O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31-35-41-38-42(41)36-32-29-26-23-20-17-18-21-24-27-30-33-37-43-39-44(43)40-47-45(46)34-4-2/h33,37,41-44H,3-32,34-36,38-40H2,1-2H3/b37-33+/t41-,42+,43-,44-/m1/s1.
What are the key properties of [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate?
[(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate has a molecular weight of 657.16 g/mol, XLogP of 15.27, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(E)-14-[(1S,2R)-2-icosylcyclopropyl]tetradec-1-enyl]cyclopropyl]methyl butanoate is sourced from PubChem (CID 11388219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).