[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate

C18H33NO2 — CID 102043855

IUPAC[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate
SMILESCCCCCC/C=C\CC/C=C/C[C@H](OC(C)=O)[C@H](C)N
InChIInChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(16(2)19)21-17(3)20/h9-10,13-14,16,18H,4-8,11-12,15,19H2,1-3H3/b10-9-,14-13+/t16-,18-/m0/s1
InChIKeyKXTPTPADWLBDGE-IJQVYCSWSA-N
MW295.47 g/mol
LogP4.52
Rot. Bonds12

About [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate

[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate (PubChem CID 102043855) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate
PubChem CID102043855
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate
SMILESCCCCCC/C=C\CC/C=C/C[C@H](OC(C)=O)[C@H](C)N
InChIInChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(16(2)19)21-17(3)20/h9-10,13-14,16,18H,4-8,11-12,15,19H2,1-3H3/b10-9-,14-13+/t16-,18-/m0/s1
InChIKeyKXTPTPADWLBDGE-IJQVYCSWSA-N
XLogP4.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminododec-8-en-3-yl acetate
CID 163107769
[(4Z,7Z)-trideca-4,7-dien-2-yl] acetate
CID 91749862
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
[(Z)-3-acetyloxydodec-5-enyl] acetate
CID 134338925
18-hydroxyoctadec-9-en-7-yl acetate
CID 154089470
[(Z)-18-hydroxyoctadec-9-en-7-yl] acetate
CID 102090399
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
2-methylundec-4-enoyl 2-methylundec-4-enoate
CID 175429820
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
CID 101340359

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate?
The IUPAC name of [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate (CID 102043855) is [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate?
The canonical SMILES for [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate is CCCCCC/C=C\CC/C=C/C[C@H](OC(C)=O)[C@H](C)N.
What is the InChIKey of [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate?
The InChIKey is KXTPTPADWLBDGE-IJQVYCSWSA-N. The full InChI is InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(16(2)19)21-17(3)20/h9-10,13-14,16,18H,4-8,11-12,15,19H2,1-3H3/b10-9-,14-13+/t16-,18-/m0/s1.
What are the key properties of [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate?
[(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate has a molecular weight of 295.47 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5E,9Z)-2-aminohexadeca-5,9-dien-3-yl] acetate is sourced from PubChem (CID 102043855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).