7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal

C20H30O4 — CID 23524034

IUPAC7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
SMILESC=C(CC(C)CC1CC=CC(CC#CC)O1)CC(C=O)OCOC
InChIInChI=1S/C20H30O4/c1-5-6-8-18-9-7-10-19(24-18)12-16(2)11-17(3)13-20(14-21)23-15-22-4/h7,9,14,16,18-20H,3,8,10-13,15H2,1-2,4H3
InChIKeyWBEJKWYBCHHFLZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.66
Rot. Bonds11

About 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal

7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal (PubChem CID 23524034) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal.

Molecular Properties

Compound Name7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
PubChem CID23524034
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
SMILESC=C(CC(C)CC1CC=CC(CC#CC)O1)CC(C=O)OCOC
InChIInChI=1S/C20H30O4/c1-5-6-8-18-9-7-10-19(24-18)12-16(2)11-17(3)13-20(14-21)23-15-22-4/h7,9,14,16,18-20H,3,8,10-13,15H2,1-2,4H3
InChIKeyWBEJKWYBCHHFLZ-UHFFFAOYSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,6S)-7-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
CID 11189904
(2S,6S)-7-[(2R,6R)-6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
CID 59105894
methyl 4-[(2R,6R)-2-[(2S,6S)-6-(methoxymethoxy)-2-methyl-4-methylidene-7-oxoheptyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate
CID 140465133
7-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal
CID 22643613

Frequently Asked Questions

What is the IUPAC name of 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The IUPAC name of 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal (CID 23524034) is 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal.
What is the SMILES notation for 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The canonical SMILES for 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal is C=C(CC(C)CC1CC=CC(CC#CC)O1)CC(C=O)OCOC.
What is the InChIKey of 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
The InChIKey is WBEJKWYBCHHFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-6-8-18-9-7-10-19(24-18)12-16(2)11-17(3)13-20(14-21)23-15-22-4/h7,9,14,16,18-20H,3,8,10-13,15H2,1-2,4H3.
What are the key properties of 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal?
7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal has a molecular weight of 334.46 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-but-2-ynyl-3,6-dihydro-2H-pyran-2-yl)-2-(methoxymethoxy)-6-methyl-4-methylideneheptanal is sourced from PubChem (CID 23524034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).