2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid

C17H34O5 — CID 57131175

IUPAC2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid
SMILESCCCCCCCCCC(CC)OC(OCCCO)C(=O)O
InChIInChI=1S/C17H34O5/c1-3-5-6-7-8-9-10-12-15(4-2)22-17(16(19)20)21-14-11-13-18/h15,17-18H,3-14H2,1-2H3,(H,19,20)
InChIKeyNTUNIHXSKBNESD-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.73
Rot. Bonds16

About 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid

2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid (PubChem CID 57131175) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid.

Molecular Properties

Compound Name2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid
PubChem CID57131175
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid
SMILESCCCCCCCCCC(CC)OC(OCCCO)C(=O)O
InChIInChI=1S/C17H34O5/c1-3-5-6-7-8-9-10-12-15(4-2)22-17(16(19)20)21-14-11-13-18/h15,17-18H,3-14H2,1-2H3,(H,19,20)
InChIKeyNTUNIHXSKBNESD-UHFFFAOYSA-N
XLogP3.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

henicosan-3-yl hydrogen carbonate
CID 87300438
12-butoxyoctadecan-1-ol
CID 139752074
2-ethoxy-2-undecoxyacetic acid
CID 122610994
2-ethoxy-2-octoxyacetic acid
CID 122612440
5-docosan-5-yloxypentan-1-ol
CID 139884775
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
2-(2-ethoxyethoxy)-2-pentadecoxyacetic acid
CID 122611141
3-nonoxypentan-1-ol
CID 141114457
2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate
CID 158065862
16-hydroxyhexadecan-8-yl acetate
CID 175427631
2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-icosoxyacetic acid
CID 122612089

Frequently Asked Questions

What is the IUPAC name of 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid?
The IUPAC name of 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid (CID 57131175) is 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid.
What is the SMILES notation for 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid?
The canonical SMILES for 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid is CCCCCCCCCC(CC)OC(OCCCO)C(=O)O.
What is the InChIKey of 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid?
The InChIKey is NTUNIHXSKBNESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-3-5-6-7-8-9-10-12-15(4-2)22-17(16(19)20)21-14-11-13-18/h15,17-18H,3-14H2,1-2H3,(H,19,20).
What are the key properties of 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid?
2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid has a molecular weight of 318.45 g/mol, XLogP of 3.73, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecan-3-yloxy-2-(3-hydroxypropoxy)acetic acid is sourced from PubChem (CID 57131175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).