(2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene

C20H30O — CID 71614406

IUPAC(2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene
SMILESC=CCC[C@H](C#CC(=C)C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H30O/c1-7-8-12-20(14-13-18(4)5)21-16-15-19(6)11-9-10-17(2)3/h7,10,15,20H,1,4,8-9,11-12,16H2,2-3,5-6H3/b19-15+/t20-/m1/s1
InChIKeyPJHKZUCTMWBWRF-ZWUNQBBJSA-N
MW286.46 g/mol
LogP5.61
Rot. Bonds9

About (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene

(2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene (PubChem CID 71614406) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene
PubChem CID71614406
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene
SMILESC=CCC[C@H](C#CC(=C)C)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H30O/c1-7-8-12-20(14-13-18(4)5)21-16-15-19(6)11-9-10-17(2)3/h7,10,15,20H,1,4,8-9,11-12,16H2,2-3,5-6H3/b19-15+/t20-/m1/s1
InChIKeyPJHKZUCTMWBWRF-ZWUNQBBJSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.61
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'}

Analyze (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene with MolForge

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Related Compounds

(8E,10E,12E,14R)-1,14-dimethoxyheptadeca-8,10,12-trien-4,6-diyne
CID 10803156
2-Butyl-4-prop-2-enyl-2,5-dihydrofuran
CID 11052025
(2E,5E)-3,5-dimethyl-4-prop-2-enoxyhepta-2,5-diene
CID 10954135
Geraniol isopropylether
CID 21350906
(2Z,5Z)-3,5-dimethyl-4-prop-2-enoxyhepta-2,5-diene
CID 59047496
Nerol isopropylether
CID 101572065
2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne
CID 11368660
(3Z,7E)-3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne
CID 13821299
(3E,7E)-3,7-dimethyl-1-oxacyclotrideca-3,7-dien-11-yne
CID 13821300
(3Z,7E,16Z,20E)-3,7,16,20-tetramethyl-1,14-dioxacyclohexacosa-3,7,16,20-tetraen-11,24-diyne
CID 13821329
(5R)-2-methyl-5-prop-2-enoxynona-1,8-dien-3-yne
CID 71492012
(5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne
CID 71614405

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene?
The IUPAC name of (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene (CID 71614406) is (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene.
What is the SMILES notation for (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene?
The canonical SMILES for (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene is C=CCC[C@H](C#CC(=C)C)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene?
The InChIKey is PJHKZUCTMWBWRF-ZWUNQBBJSA-N. The full InChI is InChI=1S/C20H30O/c1-7-8-12-20(14-13-18(4)5)21-16-15-19(6)11-9-10-17(2)3/h7,10,15,20H,1,4,8-9,11-12,16H2,2-3,5-6H3/b19-15+/t20-/m1/s1.
What are the key properties of (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene?
(2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene has a molecular weight of 286.46 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene is sourced from PubChem (CID 71614406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).