(4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one

C29H42O3 — CID 173465084

IUPAC(4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one
SMILESCOC1CC=CC=C1C(C)(C)C/C=C(\C)C(=O)/C(C)=C/CC(C)(C)C1C=CC=CC1OC
InChIInChI=1S/C29H42O3/c1-21(17-19-28(3,4)23-13-9-11-15-25(23)31-7)27(30)22(2)18-20-29(5,6)24-14-10-12-16-26(24)32-8/h9-15,17-18,23,25-26H,16,19-20H2,1-8H3/b21-17+,22-18+
InChIKeyRWZWWJUCTQEARS-KSTNYAOJSA-N
MW438.65 g/mol
LogP6.94
Rot. Bonds10

About (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one

(4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one (PubChem CID 173465084) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one.

Molecular Properties

Compound Name(4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one
PubChem CID173465084
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name(4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one
SMILESCOC1CC=CC=C1C(C)(C)C/C=C(\C)C(=O)/C(C)=C/CC(C)(C)C1C=CC=CC1OC
InChIInChI=1S/C29H42O3/c1-21(17-19-28(3,4)23-13-9-11-15-25(23)31-7)27(30)22(2)18-20-29(5,6)24-14-10-12-16-26(24)32-8/h9-15,17-18,23,25-26H,16,19-20H2,1-8H3/b21-17+,22-18+
InChIKeyRWZWWJUCTQEARS-KSTNYAOJSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one?
The IUPAC name of (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one (CID 173465084) is (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one.
What is the SMILES notation for (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one?
The canonical SMILES for (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one is COC1CC=CC=C1C(C)(C)C/C=C(\C)C(=O)/C(C)=C/CC(C)(C)C1C=CC=CC1OC.
What is the InChIKey of (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one?
The InChIKey is RWZWWJUCTQEARS-KSTNYAOJSA-N. The full InChI is InChI=1S/C29H42O3/c1-21(17-19-28(3,4)23-13-9-11-15-25(23)31-7)27(30)22(2)18-20-29(5,6)24-14-10-12-16-26(24)32-8/h9-15,17-18,23,25-26H,16,19-20H2,1-8H3/b21-17+,22-18+.
What are the key properties of (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one?
(4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one has a molecular weight of 438.65 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E)-2-(6-methoxycyclohexa-1,3-dien-1-yl)-10-(6-methoxycyclohexa-2,4-dien-1-yl)-2,5,7,10-tetramethylundeca-4,7-dien-6-one is sourced from PubChem (CID 173465084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).