butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one

C25H42O2 — CID 170636062

IUPACbutane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one
SMILESC=C(C)C(=C/C)/C(=C\C)C(=O)c1ccc(C)cc1O.CC.CC.CCCC
InChIInChI=1S/C17H20O2.C4H10.2C2H6/c1-6-13(11(3)4)14(7-2)17(19)15-9-8-12(5)10-16(15)18;1-3-4-2;2*1-2/h6-10,18H,3H2,1-2,4-5H3;3-4H2,1-2H3;2*1-2H3/b13-6-,14-7+;;;
InChIKeyJRYORRLVIARLDP-ZFTPCHOCSA-N
MW374.61 g/mol
LogP8.21
Rot. Bonds5

About butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one

butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one (PubChem CID 170636062) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one.

Molecular Properties

Compound Namebutane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one
PubChem CID170636062
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Namebutane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one
SMILESC=C(C)C(=C/C)/C(=C\C)C(=O)c1ccc(C)cc1O.CC.CC.CCCC
InChIInChI=1S/C17H20O2.C4H10.2C2H6/c1-6-13(11(3)4)14(7-2)17(19)15-9-8-12(5)10-16(15)18;1-3-4-2;2*1-2/h6-10,18H,3H2,1-2,4-5H3;3-4H2,1-2H3;2*1-2H3/b13-6-,14-7+;;;
InChIKeyJRYORRLVIARLDP-ZFTPCHOCSA-N
XLogP8.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one?
The IUPAC name of butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one (CID 170636062) is butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one.
What is the SMILES notation for butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one?
The canonical SMILES for butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one is C=C(C)C(=C/C)/C(=C\C)C(=O)c1ccc(C)cc1O.CC.CC.CCCC.
What is the InChIKey of butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one?
The InChIKey is JRYORRLVIARLDP-ZFTPCHOCSA-N. The full InChI is InChI=1S/C17H20O2.C4H10.2C2H6/c1-6-13(11(3)4)14(7-2)17(19)15-9-8-12(5)10-16(15)18;1-3-4-2;2*1-2/h6-10,18H,3H2,1-2,4-5H3;3-4H2,1-2H3;2*1-2H3/b13-6-,14-7+;;;.
What are the key properties of butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one?
butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one has a molecular weight of 374.61 g/mol, XLogP of 8.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(Z,2E)-2-ethylidene-1-(2-hydroxy-4-methylphenyl)-3-prop-1-en-2-ylpent-3-en-1-one is sourced from PubChem (CID 170636062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).