4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol

C20H30O2 — CID 11023059

IUPAC4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol
SMILESCC1=CC(O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C20H30O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11,13,17,19,21H,6-7,10,12H2,1-5H3/b9-8+,14-11+
InChIKeyCWUQSAYXLYOSSM-HUKVCQRGSA-N
MW302.46 g/mol
LogP5.07
Rot. Bonds3

About 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol

4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol (PubChem CID 11023059) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol.

Molecular Properties

Compound Name4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol
PubChem CID11023059
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol
SMILESCC1=CC(O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1
InChIInChI=1S/C20H30O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11,13,17,19,21H,6-7,10,12H2,1-5H3/b9-8+,14-11+
InChIKeyCWUQSAYXLYOSSM-HUKVCQRGSA-N
XLogP5.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol?
The IUPAC name of 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol (CID 11023059) is 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol.
What is the SMILES notation for 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol?
The canonical SMILES for 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol is CC1=CC(O)OC(/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C1.
What is the InChIKey of 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol?
The InChIKey is CWUQSAYXLYOSSM-HUKVCQRGSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11,13,17,19,21H,6-7,10,12H2,1-5H3/b9-8+,14-11+.
What are the key properties of 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol?
4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol has a molecular weight of 302.46 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran-6-ol is sourced from PubChem (CID 11023059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).