6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid

C10H18O4 — CID 91086450

IUPAC6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
SMILESCC(=CCCCOCCCO)C(=O)O
InChIInChI=1S/C10H18O4/c1-9(10(12)13)5-2-3-7-14-8-4-6-11/h5,11H,2-4,6-8H2,1H3,(H,12,13)
InChIKeyDNKAKUBHZCOIRR-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.20
Rot. Bonds8

About 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid

6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid (PubChem CID 91086450) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
PubChem CID91086450
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
SMILESCC(=CCCCOCCCO)C(=O)O
InChIInChI=1S/C10H18O4/c1-9(10(12)13)5-2-3-7-14-8-4-6-11/h5,11H,2-4,6-8H2,1H3,(H,12,13)
InChIKeyDNKAKUBHZCOIRR-UHFFFAOYSA-N
XLogP1.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
2-methyl-7-propoxyhept-2-enoic acid
CID 123969455
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
2-methyl-5-pent-4-enoxypent-2-enoic acid
CID 90804613
6-hydroxy-2-methylhex-2-enoic acid;2-methylpent-2-enoic acid
CID 173373377
2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
5-hydroxy-2-methylpent-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 173421757
2-methyl-6-(2-methylbut-2-enoyloxy)hex-2-enoic acid
CID 175363881
2-methyl-5-sulfanyloxypent-2-enoic acid
CID 57297654
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid?
The IUPAC name of 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid (CID 91086450) is 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid.
What is the SMILES notation for 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid?
The canonical SMILES for 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid is CC(=CCCCOCCCO)C(=O)O.
What is the InChIKey of 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid?
The InChIKey is DNKAKUBHZCOIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-9(10(12)13)5-2-3-7-14-8-4-6-11/h5,11H,2-4,6-8H2,1H3,(H,12,13).
What are the key properties of 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid?
6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid is sourced from PubChem (CID 91086450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).