(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne

C22H38O — CID 161329766

IUPAC(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne
SMILESC.C#CC[C@@H](C)CC(C)(C)C=C.C#CC[C@@H](O)CC(C)(C)C=C
InChIInChI=1S/C11H18.C10H16O.CH4/c1-6-8-10(3)9-11(4,5)7-2;1-5-7-9(11)8-10(3,4)6-2;/h1,7,10H,2,8-9H2,3-5H3;1,6,9,11H,2,7-8H2,3-4H3;1H4/t10-;9-;/m11./s1
InChIKeyVLGMPCWEFRBQPV-HNWRFUOOSA-N
MW318.55 g/mol
LogP5.86
Rot. Bonds8

About (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne

(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne (PubChem CID 161329766) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne.

Molecular Properties

Compound Name(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne
PubChem CID161329766
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne
SMILESC.C#CC[C@@H](C)CC(C)(C)C=C.C#CC[C@@H](O)CC(C)(C)C=C
InChIInChI=1S/C11H18.C10H16O.CH4/c1-6-8-10(3)9-11(4,5)7-2;1-5-7-9(11)8-10(3,4)6-2;/h1,7,10H,2,8-9H2,3-5H3;1,6,9,11H,2,7-8H2,3-4H3;1H4/t10-;9-;/m11./s1
InChIKeyVLGMPCWEFRBQPV-HNWRFUOOSA-N
XLogP5.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne with MolForge

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Launch Full Analysis

Related Compounds

6,8,8-trimethylnon-1-yn-4-ol
CID 115840114
(3S)-5-methyloct-1-en-7-yn-3-ol
CID 170044483
non-8-yne-3,6-diol
CID 141036935
7,7-dimethylnon-8-en-1-yn-4-yloxy(trimethyl)silane
CID 57216483
5-methylocta-1,2-dien-7-yne
CID 123251919
(3E)-2,7,7-trimethylnona-1,3,8-trien-5-ol
CID 14893880
but-3-yn-2-ol;3-methylpent-1-en-4-yn-3-ol
CID 175422955
(3S)-2-methylhex-5-yn-3-ol
CID 11789160
2-amino-2-methylhex-5-yn-3-ol
CID 130589365
N-tert-butyl-3-methylhex-5-yn-1-amine
CID 81018738
5-hydroxy-2,2,4-trimethylpentanal
CID 91088548
3,3,6-trimethyloct-1-ene
CID 123906537

Frequently Asked Questions

What is the IUPAC name of (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne?
The IUPAC name of (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne (CID 161329766) is (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne.
What is the SMILES notation for (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne?
The canonical SMILES for (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne is C.C#CC[C@@H](C)CC(C)(C)C=C.C#CC[C@@H](O)CC(C)(C)C=C.
What is the InChIKey of (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne?
The InChIKey is VLGMPCWEFRBQPV-HNWRFUOOSA-N. The full InChI is InChI=1S/C11H18.C10H16O.CH4/c1-6-8-10(3)9-11(4,5)7-2;1-5-7-9(11)8-10(3,4)6-2;/h1,7,10H,2,8-9H2,3-5H3;1,6,9,11H,2,7-8H2,3-4H3;1H4/t10-;9-;/m11./s1.
What are the key properties of (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne?
(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne has a molecular weight of 318.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne is sourced from PubChem (CID 161329766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).