(5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne

C15H22O — CID 71614405

IUPAC(5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne
SMILESC=CCC[C@H](C#CC(=C)C)OCC=C(C)C
InChIInChI=1S/C15H22O/c1-6-7-8-15(10-9-13(2)3)16-12-11-14(4)5/h6,11,15H,1-2,7-8,12H2,3-5H3/t15-/m1/s1
InChIKeyIKCDROKMQGRSFR-OAHLLOKOSA-N
MW218.34 g/mol
LogP3.88
Rot. Bonds6

About (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne

(5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne (PubChem CID 71614405) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne.

Molecular Properties

Compound Name(5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne
PubChem CID71614405
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne
SMILESC=CCC[C@H](C#CC(=C)C)OCC=C(C)C
InChIInChI=1S/C15H22O/c1-6-7-8-15(10-9-13(2)3)16-12-11-14(4)5/h6,11,15H,1-2,7-8,12H2,3-5H3/t15-/m1/s1
InChIKeyIKCDROKMQGRSFR-OAHLLOKOSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne?
The IUPAC name of (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne (CID 71614405) is (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne.
What is the SMILES notation for (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne?
The canonical SMILES for (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne is C=CCC[C@H](C#CC(=C)C)OCC=C(C)C.
What is the InChIKey of (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne?
The InChIKey is IKCDROKMQGRSFR-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H22O/c1-6-7-8-15(10-9-13(2)3)16-12-11-14(4)5/h6,11,15H,1-2,7-8,12H2,3-5H3/t15-/m1/s1.
What are the key properties of (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne?
(5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne has a molecular weight of 218.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne is sourced from PubChem (CID 71614405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).