2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol

C52H80O2 — CID 3036620

IUPAC2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol
SMILESCOc1c(O)c(C(CC=C(C)C)(CC=C(C)C)/C(CC=C(C)C)=C(\C)C(CC=C(C)C)CC=C(C)C)c(CC=C(C)C)c(CC=C(C)C)c1CC=C(C)C
InChIInChI=1S/C52H80O2/c1-35(2)19-25-44(26-20-36(3)4)43(17)48(30-24-40(11)12)52(33-31-41(13)14,34-32-42(15)16)49-46(28-22-38(7)8)45(27-21-37(5)6)47(29-23-39(9)10)51(54-18)50(49)53/h19-24,31-32,44,53H,25-30,33-34H2,1-18H3/b48-43+
InChIKeyNUHGWGZNQBFEKX-VIFQPKRCSA-N
MW737.21 g/mol
LogP15.88
Rot. Bonds20

About 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol

2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol (PubChem CID 3036620) has the molecular formula C52H80O2 and a molecular weight of 737.21 g/mol. Its IUPAC name is 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol.

Molecular Properties

Compound Name2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol
PubChem CID3036620
Molecular FormulaC52H80O2
Molecular Weight737.21 g/mol
Exact Mass736.62
IUPAC Name2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol
SMILESCOc1c(O)c(C(CC=C(C)C)(CC=C(C)C)/C(CC=C(C)C)=C(\C)C(CC=C(C)C)CC=C(C)C)c(CC=C(C)C)c(CC=C(C)C)c1CC=C(C)C
InChIInChI=1S/C52H80O2/c1-35(2)19-25-44(26-20-36(3)4)43(17)48(30-24-40(11)12)52(33-31-41(13)14,34-32-42(15)16)49-46(28-22-38(7)8)45(27-21-37(5)6)47(29-23-39(9)10)51(54-18)50(49)53/h19-24,31-32,44,53H,25-30,33-34H2,1-18H3/b48-43+
InChIKeyNUHGWGZNQBFEKX-VIFQPKRCSA-N
XLogP15.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.21
LogP ≤ 515.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol?
The IUPAC name of 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol (CID 3036620) is 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol.
What is the SMILES notation for 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol?
The canonical SMILES for 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol is COc1c(O)c(C(CC=C(C)C)(CC=C(C)C)/C(CC=C(C)C)=C(\C)C(CC=C(C)C)CC=C(C)C)c(CC=C(C)C)c(CC=C(C)C)c1CC=C(C)C.
What is the InChIKey of 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol?
The InChIKey is NUHGWGZNQBFEKX-VIFQPKRCSA-N. The full InChI is InChI=1S/C52H80O2/c1-35(2)19-25-44(26-20-36(3)4)43(17)48(30-24-40(11)12)52(33-31-41(13)14,34-32-42(15)16)49-46(28-22-38(7)8)45(27-21-37(5)6)47(29-23-39(9)10)51(54-18)50(49)53/h19-24,31-32,44,53H,25-30,33-34H2,1-18H3/b48-43+.
What are the key properties of 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol?
2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol has a molecular weight of 737.21 g/mol, XLogP of 15.88, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,4,5-tris(3-methylbut-2-enyl)-6-[(6E)-2,7,11-trimethyl-5,6,8-tris(3-methylbut-2-enyl)dodeca-2,6,10-trien-5-yl]phenol is sourced from PubChem (CID 3036620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).