acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine

C38H51NO3 — CID 142335322

IUPACacetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine
SMILESC#C.C#C.C=C1c2c(CC)cccc2C(=O)c2c(C)c3c(c(C)c21)CCC(C(=O)CC)C3.CC1CCC(C)OC1.CN
InChIInChI=1S/C26H28O2.C7H14O.2C2H2.CH5N/c1-6-17-9-8-10-20-24(17)16(5)23-14(3)19-12-11-18(22(27)7-2)13-21(19)15(4)25(23)26(20)28;1-6-3-4-7(2)8-5-6;3*1-2/h8-10,18H,5-7,11-13H2,1-4H3;6-7H,3-5H2,1-2H3;2*1-2H;2H2,1H3
InChIKeyQGDOQQXGPQAGNN-UHFFFAOYSA-N
MW569.83 g/mol
LogP7.45
Rot. Bonds3

About acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine

acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine (PubChem CID 142335322) has the molecular formula C38H51NO3 and a molecular weight of 569.83 g/mol. Its IUPAC name is acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine.

Molecular Properties

Compound Nameacetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine
PubChem CID142335322
Molecular FormulaC38H51NO3
Molecular Weight569.83 g/mol
Exact Mass569.39
IUPAC Nameacetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine
SMILESC#C.C#C.C=C1c2c(CC)cccc2C(=O)c2c(C)c3c(c(C)c21)CCC(C(=O)CC)C3.CC1CCC(C)OC1.CN
InChIInChI=1S/C26H28O2.C7H14O.2C2H2.CH5N/c1-6-17-9-8-10-20-24(17)16(5)23-14(3)19-12-11-18(22(27)7-2)13-21(19)15(4)25(23)26(20)28;1-6-3-4-7(2)8-5-6;3*1-2/h8-10,18H,5-7,11-13H2,1-4H3;6-7H,3-5H2,1-2H3;2*1-2H;2H2,1H3
InChIKeyQGDOQQXGPQAGNN-UHFFFAOYSA-N
XLogP7.45
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.83
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine?
The IUPAC name of acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine (CID 142335322) is acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine.
What is the SMILES notation for acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine?
The canonical SMILES for acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine is C#C.C#C.C=C1c2c(CC)cccc2C(=O)c2c(C)c3c(c(C)c21)CCC(C(=O)CC)C3.CC1CCC(C)OC1.CN.
What is the InChIKey of acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine?
The InChIKey is QGDOQQXGPQAGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2.C7H14O.2C2H2.CH5N/c1-6-17-9-8-10-20-24(17)16(5)23-14(3)19-12-11-18(22(27)7-2)13-21(19)15(4)25(23)26(20)28;1-6-3-4-7(2)8-5-6;3*1-2/h8-10,18H,5-7,11-13H2,1-4H3;6-7H,3-5H2,1-2H3;2*1-2H;2H2,1H3.
What are the key properties of acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine?
acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine has a molecular weight of 569.83 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2,5-dimethyloxane;1-ethyl-6,11-dimethyl-12-methylidene-8-propanoyl-7,8,9,10-tetrahydrotetracen-5-one;methanamine is sourced from PubChem (CID 142335322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).