9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid

C21H41NO5 — CID 71415512

IUPAC9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid
SMILESCCOCCC(=O)NC(CCCCCCCO)CCCCCCCC(=O)O
InChIInChI=1S/C21H41NO5/c1-2-27-18-16-20(24)22-19(14-10-6-4-8-12-17-23)13-9-5-3-7-11-15-21(25)26/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26)
InChIKeyYVYKAOGZDSSNEY-UHFFFAOYSA-N
MW387.56 g/mol
LogP4.05
Rot. Bonds20

About 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid

9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid (PubChem CID 71415512) has the molecular formula C21H41NO5 and a molecular weight of 387.56 g/mol. Its IUPAC name is 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid
PubChem CID71415512
Molecular FormulaC21H41NO5
Molecular Weight387.56 g/mol
Exact Mass387.30
IUPAC Name9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid
SMILESCCOCCC(=O)NC(CCCCCCCO)CCCCCCCC(=O)O
InChIInChI=1S/C21H41NO5/c1-2-27-18-16-20(24)22-19(14-10-6-4-8-12-17-23)13-9-5-3-7-11-15-21(25)26/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26)
InChIKeyYVYKAOGZDSSNEY-UHFFFAOYSA-N
XLogP4.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxypropan-1-ol;octadecanoic acid
CID 174469780
N-(1,4-diethoxybutan-2-yl)heptanamide
CID 166684479
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 158135994
(2R)-2-(3-ethoxypropanoylamino)-3-hydroxypropanoic acid
CID 80750602
7-[2-(2-ethoxyethoxy)ethoxy]heptanoic acid
CID 23631652
8-ethoxy-6-oxooctanoic acid
CID 154310113
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
4-ethoxy-N-(1-hydroxybutan-2-yl)butanamide
CID 112728067
4-ethoxy-N-(4-hydroxybutan-2-yl)butanamide
CID 81048367
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
6-(6-azidohexanoylamino)-7-(2-carboxyethoxy)heptanoic acid
CID 176815937
ethane;6-hydroxyhexanoic acid
CID 87459132

Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid?
The IUPAC name of 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid (CID 71415512) is 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid.
What is the SMILES notation for 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid?
The canonical SMILES for 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid is CCOCCC(=O)NC(CCCCCCCO)CCCCCCCC(=O)O.
What is the InChIKey of 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid?
The InChIKey is YVYKAOGZDSSNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO5/c1-2-27-18-16-20(24)22-19(14-10-6-4-8-12-17-23)13-9-5-3-7-11-15-21(25)26/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid?
9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid has a molecular weight of 387.56 g/mol, XLogP of 4.05, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-ethoxypropanoylamino)-16-hydroxyhexadecanoic acid is sourced from PubChem (CID 71415512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).