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

C19H31NO3 — CID 3774613

IUPAC10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC(C)CNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21
InChIInChI=1S/C19H31NO3/c1-11(2)9-20-10-13-15-14(22-17(13)21)8-18(4)7-5-6-12(3)19(18)16(15)23-19/h11-16,20H,5-10H2,1-4H3
InChIKeyWETIJPHEISNOPS-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.76
Rot. Bonds4

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

10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 3774613) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID3774613
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC(C)CNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21
InChIInChI=1S/C19H31NO3/c1-11(2)9-20-10-13-15-14(22-17(13)21)8-18(4)7-5-6-12(3)19(18)16(15)23-19/h11-16,20H,5-10H2,1-4H3
InChIKeyWETIJPHEISNOPS-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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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Related Compounds

(1R,3S,4R,5R,8R,10R,14S)-5-[(dimethylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 135397048
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[[[2-(diethylamino)ethyl]amino]methyl]octahydro-2,5a-dimethyl-
CID 3355109
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[[[2-(dimethylamino)ethyl]amino]methyl]octahydro-2,5a-dimethyl-
CID 3732816
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[(hexahydro-1H-azepin-1-yl)methyl]octahydro-2,5a-dimethyl-
CID 4203792
(8,12-Dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium
CID 3259886
(8,12-Dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium
CID 3777299
(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 904533
(1R,3S,4R,5R,8R,10R,14R)-5-(azepan-1-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 904565
(1R,3S,4R,5R,8R,10R,14R)-10,14-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 906537
(1R,3S,4R,5R,8S,10S,14R)-10,14-dimethyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 933773

Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 3774613) is 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC(C)CNCC1C(=O)OC2CC3(C)CCCC(C)C34OC4C21.
What is the InChIKey of 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is WETIJPHEISNOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-11(2)9-20-10-13-15-14(22-17(13)21)8-18(4)7-5-6-12(3)19(18)16(15)23-19/h11-16,20H,5-10H2,1-4H3.
What are the key properties of 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 321.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethyl-5-[(2-methylpropylamino)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 3774613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).