(2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol

C21H30O3 — CID 58409853

IUPAC(2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol
SMILESC=c1c(OC)c(C)c(C/C=C(\C)CC/C=C(\C)CO)c(OC)c1=C
InChIInChI=1S/C21H30O3/c1-14(9-8-10-15(2)13-22)11-12-19-18(5)20(23-6)16(3)17(4)21(19)24-7/h10-11,22H,3-4,8-9,12-13H2,1-2,5-7H3/b14-11+,15-10+
InChIKeyBOPGMCPTSMSWRS-QYFSLLALSA-N
MW330.47 g/mol
LogP3.04
Rot. Bonds8

About (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol

(2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol (PubChem CID 58409853) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol.

Molecular Properties

Compound Name(2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol
PubChem CID58409853
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol
SMILESC=c1c(OC)c(C)c(C/C=C(\C)CC/C=C(\C)CO)c(OC)c1=C
InChIInChI=1S/C21H30O3/c1-14(9-8-10-15(2)13-22)11-12-19-18(5)20(23-6)16(3)17(4)21(19)24-7/h10-11,22H,3-4,8-9,12-13H2,1-2,5-7H3/b14-11+,15-10+
InChIKeyBOPGMCPTSMSWRS-QYFSLLALSA-N
XLogP3.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol?
The IUPAC name of (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol (CID 58409853) is (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol.
What is the SMILES notation for (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol?
The canonical SMILES for (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol is C=c1c(OC)c(C)c(C/C=C(\C)CC/C=C(\C)CO)c(OC)c1=C.
What is the InChIKey of (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol?
The InChIKey is BOPGMCPTSMSWRS-QYFSLLALSA-N. The full InChI is InChI=1S/C21H30O3/c1-14(9-8-10-15(2)13-22)11-12-19-18(5)20(23-6)16(3)17(4)21(19)24-7/h10-11,22H,3-4,8-9,12-13H2,1-2,5-7H3/b14-11+,15-10+.
What are the key properties of (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol?
(2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol has a molecular weight of 330.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-8-(2,5-dimethoxy-6-methyl-3,4-dimethylidenecyclohexa-1,5-dien-1-yl)-2,6-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 58409853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).