acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid

C30H49NO5 — CID 142936169

IUPACacetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
SMILESC#C.C/C=C(\C=C/Cc1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1)C(C)C.CC
InChIInChI=1S/C26H41NO5.C2H6.C2H2/c1-7-22(18(2)3)12-9-13-24-27-23(19(4)32-24)17-30-15-20-10-8-11-21(14-20)16-31-26(5,6)25(28)29;2*1-2/h7,9,12,18,20-21H,8,10-11,13-17H2,1-6H3,(H,28,29);1-2H3;1-2H/b12-9-,22-7+;;
InChIKeyCAISKMVWQKQGHT-SDDWEGEISA-N
MW503.72 g/mol
LogP7.16
Rot. Bonds12

About acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid

acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (PubChem CID 142936169) has the molecular formula C30H49NO5 and a molecular weight of 503.72 g/mol. Its IUPAC name is acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Nameacetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
PubChem CID142936169
Molecular FormulaC30H49NO5
Molecular Weight503.72 g/mol
Exact Mass503.36
IUPAC Nameacetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
SMILESC#C.C/C=C(\C=C/Cc1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1)C(C)C.CC
InChIInChI=1S/C26H41NO5.C2H6.C2H2/c1-7-22(18(2)3)12-9-13-24-27-23(19(4)32-24)17-30-15-20-10-8-11-21(14-20)16-31-26(5,6)25(28)29;2*1-2/h7,9,12,18,20-21H,8,10-11,13-17H2,1-6H3,(H,28,29);1-2H3;1-2H/b12-9-,22-7+;;
InChIKeyCAISKMVWQKQGHT-SDDWEGEISA-N
XLogP7.16
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (CID 142936169) is acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is C#C.C/C=C(\C=C/Cc1nc(COCC2CCCC(COC(C)(C)C(=O)O)C2)c(C)o1)C(C)C.CC.
What is the InChIKey of acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The InChIKey is CAISKMVWQKQGHT-SDDWEGEISA-N. The full InChI is InChI=1S/C26H41NO5.C2H6.C2H2/c1-7-22(18(2)3)12-9-13-24-27-23(19(4)32-24)17-30-15-20-10-8-11-21(14-20)16-31-26(5,6)25(28)29;2*1-2/h7,9,12,18,20-21H,8,10-11,13-17H2,1-6H3,(H,28,29);1-2H3;1-2H/b12-9-,22-7+;;.
What are the key properties of acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid has a molecular weight of 503.72 g/mol, XLogP of 7.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;2-methyl-2-[[3-[[5-methyl-2-[(2Z,4Z)-4-propan-2-ylhexa-2,4-dienyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 142936169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).