4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one

C37H52O6 — CID 145144178

IUPAC4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)C(C)COC(C)(C)C(=O)C=C)cc2)cc1
InChIInChI=1S/C37H52O6/c1-13-32(38)36(9,10)40-24-23-34(5,6)43-31-21-17-29(18-22-31)35(7,8)28-15-19-30(20-16-28)42-27(4)26(3)25-41-37(11,12)33(39)14-2/h13-22,26-27H,1-2,23-25H2,3-12H3
InChIKeyPTULAPKGOWTGHP-UHFFFAOYSA-N
MW592.82 g/mol
LogP8.06
Rot. Bonds18

About 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one

4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one (PubChem CID 145144178) has the molecular formula C37H52O6 and a molecular weight of 592.82 g/mol. Its IUPAC name is 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one.

Molecular Properties

Compound Name4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
PubChem CID145144178
Molecular FormulaC37H52O6
Molecular Weight592.82 g/mol
Exact Mass592.38
IUPAC Name4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one
SMILESC=CC(=O)C(C)(C)OCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)C(C)COC(C)(C)C(=O)C=C)cc2)cc1
InChIInChI=1S/C37H52O6/c1-13-32(38)36(9,10)40-24-23-34(5,6)43-31-21-17-29(18-22-31)35(7,8)28-15-19-30(20-16-28)42-27(4)26(3)25-41-37(11,12)33(39)14-2/h13-22,26-27H,1-2,23-25H2,3-12H3
InChIKeyPTULAPKGOWTGHP-UHFFFAOYSA-N
XLogP8.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one?
The IUPAC name of 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one (CID 145144178) is 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one.
What is the SMILES notation for 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one?
The canonical SMILES for 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one is C=CC(=O)C(C)(C)OCCC(C)(C)Oc1ccc(C(C)(C)c2ccc(OC(C)C(C)COC(C)(C)C(=O)C=C)cc2)cc1.
What is the InChIKey of 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one?
The InChIKey is PTULAPKGOWTGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O6/c1-13-32(38)36(9,10)40-24-23-34(5,6)43-31-21-17-29(18-22-31)35(7,8)28-15-19-30(20-16-28)42-27(4)26(3)25-41-37(11,12)33(39)14-2/h13-22,26-27H,1-2,23-25H2,3-12H3.
What are the key properties of 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one?
4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one has a molecular weight of 592.82 g/mol, XLogP of 8.06, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-methyl-3-[4-[2-[4-[3-methyl-4-(2-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl]oxyphenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one is sourced from PubChem (CID 145144178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).