3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate

C34H65NO3 — CID 170739549

IUPAC3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCC1(CCCC2CC2)CCN(CCCCO)CC1
InChIInChI=1S/C34H65NO3/c1-3-5-7-9-10-12-19-32(18-11-8-6-4-2)33(37)38-30-16-23-34(22-15-17-31-20-21-31)24-27-35(28-25-34)26-13-14-29-36/h31-32,36H,3-30H2,1-2H3
InChIKeyDGXBRVRKQKCXEX-UHFFFAOYSA-N
MW535.90 g/mol
LogP9.08
Rot. Bonds25

About 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate

3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate (PubChem CID 170739549) has the molecular formula C34H65NO3 and a molecular weight of 535.90 g/mol. Its IUPAC name is 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate.

Molecular Properties

Compound Name3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
PubChem CID170739549
Molecular FormulaC34H65NO3
Molecular Weight535.90 g/mol
Exact Mass535.50
IUPAC Name3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCC1(CCCC2CC2)CCN(CCCCO)CC1
InChIInChI=1S/C34H65NO3/c1-3-5-7-9-10-12-19-32(18-11-8-6-4-2)33(37)38-30-16-23-34(22-15-17-31-20-21-31)24-27-35(28-25-34)26-13-14-29-36/h31-32,36H,3-30H2,1-2H3
InChIKeyDGXBRVRKQKCXEX-UHFFFAOYSA-N
XLogP9.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511
[(2R,3R)-3-(2-heptyldecanoyloxy)-8-(4-hydroxybutyl)-8-azaspiro[4.5]decan-2-yl] 2-heptyldecanoate
CID 171548398
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
CID 176617188
(6-butyl-11-cyclopropyl-6-methylundecyl) 2-hexyldecanoate
CID 178033297
4-(4-octylpiperidin-1-yl)butan-1-ol
CID 71395098
4-(4-nonylpiperidin-1-yl)butan-1-ol
CID 71395100
4-(4-octylpiperidin-1-yl)butan-1-ol;hydrochloride
CID 71395097
5-(4-hexylpiperidin-1-yl)pentan-1-ol;hydrochloride
CID 23328916
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
CID 171074034
[3-(2-hexyldecanoyloxy)-2-[7-(5-hydroxypentyl)-2,7-diazaspiro[4.4]nonan-2-yl]propyl] 2-hexyldecanoate
CID 171548509

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate?
The IUPAC name of 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate (CID 170739549) is 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate.
What is the SMILES notation for 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate?
The canonical SMILES for 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCC1(CCCC2CC2)CCN(CCCCO)CC1.
What is the InChIKey of 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate?
The InChIKey is DGXBRVRKQKCXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NO3/c1-3-5-7-9-10-12-19-32(18-11-8-6-4-2)33(37)38-30-16-23-34(22-15-17-31-20-21-31)24-27-35(28-25-34)26-13-14-29-36/h31-32,36H,3-30H2,1-2H3.
What are the key properties of 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate?
3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate has a molecular weight of 535.90 g/mol, XLogP of 9.08, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate is sourced from PubChem (CID 170739549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).