[(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate

C22H39NO3 — CID 71474884

IUPAC[(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate
SMILESC=CC[C@@H](C)C(=O)O[C@H](C[C@H](C)CCCC(=O)N(C)CC=C)C(C)(C)C
InChIInChI=1S/C22H39NO3/c1-9-12-18(4)21(25)26-19(22(5,6)7)16-17(3)13-11-14-20(24)23(8)15-10-2/h9-10,17-19H,1-2,11-16H2,3-8H3/t17-,18-,19-/m1/s1
InChIKeyNIWVPBIJOUXYPJ-GUDVDZBRSA-N
MW365.56 g/mol
LogP5.00
Rot. Bonds12

About [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate

[(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate (PubChem CID 71474884) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate.

Molecular Properties

Compound Name[(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate
PubChem CID71474884
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name[(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate
SMILESC=CC[C@@H](C)C(=O)O[C@H](C[C@H](C)CCCC(=O)N(C)CC=C)C(C)(C)C
InChIInChI=1S/C22H39NO3/c1-9-12-18(4)21(25)26-19(22(5,6)7)16-17(3)13-11-14-20(24)23(8)15-10-2/h9-10,17-19H,1-2,11-16H2,3-8H3/t17-,18-,19-/m1/s1
InChIKeyNIWVPBIJOUXYPJ-GUDVDZBRSA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate?
The IUPAC name of [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate (CID 71474884) is [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate.
What is the SMILES notation for [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate?
The canonical SMILES for [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate is C=CC[C@@H](C)C(=O)O[C@H](C[C@H](C)CCCC(=O)N(C)CC=C)C(C)(C)C.
What is the InChIKey of [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate?
The InChIKey is NIWVPBIJOUXYPJ-GUDVDZBRSA-N. The full InChI is InChI=1S/C22H39NO3/c1-9-12-18(4)21(25)26-19(22(5,6)7)16-17(3)13-11-14-20(24)23(8)15-10-2/h9-10,17-19H,1-2,11-16H2,3-8H3/t17-,18-,19-/m1/s1.
What are the key properties of [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate?
[(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate has a molecular weight of 365.56 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-2,2,5-trimethyl-9-[methyl(prop-2-enyl)amino]-9-oxononan-3-yl] (2R)-2-methylpent-4-enoate is sourced from PubChem (CID 71474884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).