7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol

C20H32O3 — CID 54406454

IUPAC7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol
SMILESC#CCC(O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h1,9,14,19-21H,5-8,10-13,15-16H2,2-3H3
InChIKeyVRAQCVJHTYXSHZ-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.37
Rot. Bonds10

About 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol

7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol (PubChem CID 54406454) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol.

Molecular Properties

Compound Name7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol
PubChem CID54406454
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol
SMILESC#CCC(O)CCC(C)=CCCC(C)=CCOC1CCCCO1
InChIInChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h1,9,14,19-21H,5-8,10-13,15-16H2,2-3H3
InChIKeyVRAQCVJHTYXSHZ-UHFFFAOYSA-N
XLogP4.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
[(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-ynyl]-trimethylsilane
CID 138963665
2-[(2E,6Z)-7-(fluoromethyl)-3,11-dimethyldodeca-2,6,10-trienoxy]oxane
CID 25227676
tert-butyl-dimethyl-[(4E,8E,12E)-4,8,12-trimethyl-14-(oxan-2-yloxy)tetradeca-4,8,12-trienoxy]silane
CID 10928713
2-[(2E,6E)-3,7-dimethyl-8-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]octa-2,6-dienoxy]oxane
CID 23726956
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
(2S)-2-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]oxane
CID 93475878
tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
CID 15726389

Frequently Asked Questions

What is the IUPAC name of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol?
The IUPAC name of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol (CID 54406454) is 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol.
What is the SMILES notation for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol?
The canonical SMILES for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol is C#CCC(O)CCC(C)=CCCC(C)=CCOC1CCCCO1.
What is the InChIKey of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol?
The InChIKey is VRAQCVJHTYXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h1,9,14,19-21H,5-8,10-13,15-16H2,2-3H3.
What are the key properties of 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol?
7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol has a molecular weight of 320.47 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-yn-4-ol is sourced from PubChem (CID 54406454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).