1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene

C47H75NO — CID 142132488

IUPAC1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene
SMILESC=C(CC)c1ccc(C(C)=O)cc1.C=C=C=CC.CC.CC1CCCCC1.CCCC(C)CC.CCc1ccc2cc(C)ccc2c1.CN
InChIInChI=1S/C13H14.C12H14O.C7H14.C7H16.C5H6.C2H6.CH5N/c1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-4-9(2)11-5-7-12(8-6-11)10(3)13;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-3-5-4-2;2*1-2/h4-9H,3H2,1-2H3;5-8H,2,4H2,1,3H3;7H,2-6H2,1H3;7H,4-6H2,1-3H3;4H,1H2,2H3;1-2H3;2H2,1H3
InChIKeySBXKMSBCVBCLQE-UHFFFAOYSA-N
MW670.12 g/mol
LogP14.55
Rot. Bonds7

About 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene

1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene (PubChem CID 142132488) has the molecular formula C47H75NO and a molecular weight of 670.12 g/mol. Its IUPAC name is 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene.

Molecular Properties

Compound Name1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene
PubChem CID142132488
Molecular FormulaC47H75NO
Molecular Weight670.12 g/mol
Exact Mass669.58
IUPAC Name1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene
SMILESC=C(CC)c1ccc(C(C)=O)cc1.C=C=C=CC.CC.CC1CCCCC1.CCCC(C)CC.CCc1ccc2cc(C)ccc2c1.CN
InChIInChI=1S/C13H14.C12H14O.C7H14.C7H16.C5H6.C2H6.CH5N/c1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-4-9(2)11-5-7-12(8-6-11)10(3)13;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-3-5-4-2;2*1-2/h4-9H,3H2,1-2H3;5-8H,2,4H2,1,3H3;7H,2-6H2,1H3;7H,4-6H2,1-3H3;4H,1H2,2H3;1-2H3;2H2,1H3
InChIKeySBXKMSBCVBCLQE-UHFFFAOYSA-N
XLogP14.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 514.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene 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 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene?
The IUPAC name of 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene (CID 142132488) is 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene.
What is the SMILES notation for 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene?
The canonical SMILES for 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene is C=C(CC)c1ccc(C(C)=O)cc1.C=C=C=CC.CC.CC1CCCCC1.CCCC(C)CC.CCc1ccc2cc(C)ccc2c1.CN.
What is the InChIKey of 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene?
The InChIKey is SBXKMSBCVBCLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C12H14O.C7H14.C7H16.C5H6.C2H6.CH5N/c1-3-11-5-7-12-8-10(2)4-6-13(12)9-11;1-4-9(2)11-5-7-12(8-6-11)10(3)13;1-7-5-3-2-4-6-7;1-4-6-7(3)5-2;1-3-5-4-2;2*1-2/h4-9H,3H2,1-2H3;5-8H,2,4H2,1,3H3;7H,2-6H2,1H3;7H,4-6H2,1-3H3;4H,1H2,2H3;1-2H3;2H2,1H3.
What are the key properties of 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene?
1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene has a molecular weight of 670.12 g/mol, XLogP of 14.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-1-en-2-ylphenyl)ethanone;ethane;2-ethyl-6-methylnaphthalene;methanamine;methylcyclohexane;3-methylhexane;penta-1,2,3-triene is sourced from PubChem (CID 142132488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).