4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one

C74H134O15 — CID 90309910

About 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one

4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one (PubChem CID 90309910) has the molecular formula C74H134O15 and a molecular weight of 1263.87 g/mol. Its IUPAC name is 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one.

Molecular Properties

• Compound Name: 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one
• PubChem CID: 90309910
• Molecular Formula: C74H134O15
• Molecular Weight: 1263.87 g/mol
• Exact Mass: 1262.97
• IUPAC Name: 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one
• SMILES: C=CC(=O)C(C)(CC)OC(C)CC(C)(CC)OCC(COCC(COC(C)(CC)CC(C)OC(C)(CC)C(=O)C=C)(COC(C)(CC)CC(C)OC(C)(CC)C(=O)C=C)COC(C)(CC)CC(C)OC(C)(CC)C(=O)C=C)(COC(C)CC)COC(C)CC
• InChI: InChI=1S/C74H134O15/c1-29-55(15)80-49-73(50-81-56(16)30-2,51-82-65(21,35-7)43-57(17)86-69(25,39-11)61(75)31-3)47-79-48-74(52-83-66(22,36-8)44-58(18)87-70(26,40-12)62(76)32-4,53-84-67(23,37-9)45-59(19)88-71(27,41-13)63(77)33-5)54-85-68(24,38-10)46-60(20)89-72(28,42-14)64(78)34-6/h31-34,55-60H,3-6,29-30,35-54H2,1-2,7-28H3
• InChIKey: LHWBXHZYEGTBDB-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 169.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 56
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.87
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one?

The IUPAC name of 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one (CID 90309910) is 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one.

What is the SMILES notation for 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one?

The canonical SMILES for 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one is C=CC(=O)C(C)(CC)OC(C)CC(C)(CC)OCC(COCC(COC(C)(CC)CC(C)OC(C)(CC)C(=O)C=C)(COC(C)(CC)CC(C)OC(C)(CC)C(=O)C=C)COC(C)(CC)CC(C)OC(C)(CC)C(=O)C=C)(COC(C)CC)COC(C)CC.

What is the InChIKey of 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one?

The InChIKey is LHWBXHZYEGTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H134O15/c1-29-55(15)80-49-73(50-81-56(16)30-2,51-82-65(21,35-7)43-57(17)86-69(25,39-11)61(75)31-3)47-79-48-74(52-83-66(22,36-8)44-58(18)87-70(26,40-12)62(76)32-4,53-84-67(23,37-9)45-59(19)88-71(27,41-13)63(77)33-5)54-85-68(24,38-10)46-60(20)89-72(28,42-14)64(78)34-6/h31-34,55-60H,3-6,29-30,35-54H2,1-2,7-28H3.

What are the key properties of 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one?

4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one has a molecular weight of 1263.87 g/mol, XLogP of 16.22, 56 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2,2-bis(butan-2-yloxymethyl)-3-[3-[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxy-2,2-bis[[3-methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl]oxymethyl]propoxy]propoxy]-4-methylhexan-2-yl]oxy-4-methylhex-1-en-3-one is sourced from PubChem (CID 90309910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).