2-ethoxycarbonyl-6-hydroxyhexanoic acid

C9H16O5 — CID 54281479

IUPAC2-ethoxycarbonyl-6-hydroxyhexanoic acid
SMILESCCOC(=O)C(CCCCO)C(=O)O
InChIInChI=1S/C9H16O5/c1-2-14-9(13)7(8(11)12)5-3-4-6-10/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyRRBUORVRSQNQPV-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.41
Rot. Bonds7

About 2-ethoxycarbonyl-6-hydroxyhexanoic acid

2-ethoxycarbonyl-6-hydroxyhexanoic acid (PubChem CID 54281479) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-ethoxycarbonyl-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-6-hydroxyhexanoic acid
PubChem CID54281479
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2-ethoxycarbonyl-6-hydroxyhexanoic acid
SMILESCCOC(=O)C(CCCCO)C(=O)O
InChIInChI=1S/C9H16O5/c1-2-14-9(13)7(8(11)12)5-3-4-6-10/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyRRBUORVRSQNQPV-UHFFFAOYSA-N
XLogP0.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
2-acetyl-6-hydroxyhexanoic acid
CID 59350415
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
2-ethoxycarbonyl-7-phenyloctanoic acid
CID 54027048
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-aminooxycarbonyltridecanoic acid
CID 118615071
ethyl 2-acetyltridecanoate
CID 539486
bis(2-aminoethanol);2-undecylpropanedioic acid
CID 173051434
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
ethyl 2-carbamoylhexanoate
CID 13444608
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-6-hydroxyhexanoic acid?
The IUPAC name of 2-ethoxycarbonyl-6-hydroxyhexanoic acid (CID 54281479) is 2-ethoxycarbonyl-6-hydroxyhexanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-6-hydroxyhexanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-6-hydroxyhexanoic acid is CCOC(=O)C(CCCCO)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-6-hydroxyhexanoic acid?
The InChIKey is RRBUORVRSQNQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-14-9(13)7(8(11)12)5-3-4-6-10/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-ethoxycarbonyl-6-hydroxyhexanoic acid?
2-ethoxycarbonyl-6-hydroxyhexanoic acid has a molecular weight of 204.22 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-6-hydroxyhexanoic acid is sourced from PubChem (CID 54281479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).