5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C19H31NO3 — CID 4967051

IUPAC5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCCC(C)NCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21
InChIInChI=1S/C19H31NO3/c1-5-12(3)20-10-13-15-14(22-17(13)21)9-18(4)8-6-7-11(2)19(18)16(15)23-19/h11-16,20H,5-10H2,1-4H3
InChIKeyQQOHIBRPUDOXBX-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.90
Rot. Bonds4

About 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 4967051) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID4967051
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCCC(C)NCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21
InChIInChI=1S/C19H31NO3/c1-5-12(3)20-10-13-15-14(22-17(13)21)9-18(4)8-6-7-11(2)19(18)16(15)23-19/h11-16,20H,5-10H2,1-4H3
InChIKeyQQOHIBRPUDOXBX-UHFFFAOYSA-N
XLogP2.90
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 4967051) is 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CCC(C)NCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21.
What is the InChIKey of 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is QQOHIBRPUDOXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-12(3)20-10-13-15-14(22-17(13)21)9-18(4)8-6-7-11(2)19(18)16(15)23-19/h11-16,20H,5-10H2,1-4H3.
What are the key properties of 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 321.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(butan-2-ylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 4967051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).