[(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate

C18H29NO4 — CID 91184953

IUPAC[(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
SMILESCC(=O)OC1C=C[C@H](C)C(C(C)=CCO)NC(=O)CCCCC1
InChIInChI=1S/C18H29NO4/c1-13-9-10-16(23-15(3)21)7-5-4-6-8-17(22)19-18(13)14(2)11-12-20/h9-11,13,16,18,20H,4-8,12H2,1-3H3,(H,19,22)/t13-,16?,18?/m0/s1
InChIKeyQSTYYFNZWVNIBV-BELGNNRLSA-N
MW323.43 g/mol
LogP2.50
Rot. Bonds3

About [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate

[(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate (PubChem CID 91184953) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
PubChem CID91184953
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
SMILESCC(=O)OC1C=C[C@H](C)C(C(C)=CCO)NC(=O)CCCCC1
InChIInChI=1S/C18H29NO4/c1-13-9-10-16(23-15(3)21)7-5-4-6-8-17(22)19-18(13)14(2)11-12-20/h9-11,13,16,18,20H,4-8,12H2,1-3H3,(H,19,22)/t13-,16?,18?/m0/s1
InChIKeyQSTYYFNZWVNIBV-BELGNNRLSA-N
XLogP2.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate (CID 91184953) is [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate is CC(=O)OC1C=C[C@H](C)C(C(C)=CCO)NC(=O)CCCCC1.
What is the InChIKey of [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate?
The InChIKey is QSTYYFNZWVNIBV-BELGNNRLSA-N. The full InChI is InChI=1S/C18H29NO4/c1-13-9-10-16(23-15(3)21)7-5-4-6-8-17(22)19-18(13)14(2)11-12-20/h9-11,13,16,18,20H,4-8,12H2,1-3H3,(H,19,22)/t13-,16?,18?/m0/s1.
What are the key properties of [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate?
[(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate has a molecular weight of 323.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(4-hydroxybut-2-en-2-yl)-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 91184953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).