decanedioic acid;2-phenoxybutanoic acid

C20H30O7 — CID 69302201

IUPACdecanedioic acid;2-phenoxybutanoic acid
SMILESCCC(Oc1ccccc1)C(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C10H12O3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-9(10(11)12)13-8-6-4-3-5-7-8/h1-8H2,(H,11,12)(H,13,14);3-7,9H,2H2,1H3,(H,11,12)
InChIKeyMVRHCWSJCXYUGH-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.20
Rot. Bonds13

About decanedioic acid;2-phenoxybutanoic acid

decanedioic acid;2-phenoxybutanoic acid (PubChem CID 69302201) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is decanedioic acid;2-phenoxybutanoic acid.

Molecular Properties

Compound Namedecanedioic acid;2-phenoxybutanoic acid
PubChem CID69302201
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Namedecanedioic acid;2-phenoxybutanoic acid
SMILESCCC(Oc1ccccc1)C(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C10H12O3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-9(10(11)12)13-8-6-4-3-5-7-8/h1-8H2,(H,11,12)(H,13,14);3-7,9H,2H2,1H3,(H,11,12)
InChIKeyMVRHCWSJCXYUGH-UHFFFAOYSA-N
XLogP4.20
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.20
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

(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
4-(2-phenoxybutanoylamino)butanoic acid
CID 43091993
2-phenoxypropanoic acid;11-phenoxyundecanoic acid
CID 67508257
(2R)-2-phenoxyhexanoic acid
CID 71401043
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
2-(3-methylphenoxy)butanoic acid
CID 4778922
6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid
CID 119352114
phenoxybenzene;tetradecanoic acid
CID 175422794
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
4-phenoxyhexanoic acid
CID 166708960
(2S)-2-(3-aminophenoxy)butanoic acid
CID 40788014
2-pyridin-3-yloxybutanoic acid
CID 18796174

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;2-phenoxybutanoic acid?
The IUPAC name of decanedioic acid;2-phenoxybutanoic acid (CID 69302201) is decanedioic acid;2-phenoxybutanoic acid.
What is the SMILES notation for decanedioic acid;2-phenoxybutanoic acid?
The canonical SMILES for decanedioic acid;2-phenoxybutanoic acid is CCC(Oc1ccccc1)C(=O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;2-phenoxybutanoic acid?
The InChIKey is MVRHCWSJCXYUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C10H12O3/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-9(10(11)12)13-8-6-4-3-5-7-8/h1-8H2,(H,11,12)(H,13,14);3-7,9H,2H2,1H3,(H,11,12).
What are the key properties of decanedioic acid;2-phenoxybutanoic acid?
decanedioic acid;2-phenoxybutanoic acid has a molecular weight of 382.45 g/mol, XLogP of 4.20, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;2-phenoxybutanoic acid is sourced from PubChem (CID 69302201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).