3-hydroxypropyl 2-methylhex-2-enoate

C10H18O3 — CID 139671823

IUPAC3-hydroxypropyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OCCCO
InChIInChI=1S/C10H18O3/c1-3-4-6-9(2)10(12)13-8-5-7-11/h6,11H,3-5,7-8H2,1-2H3
InChIKeyQPQLCWUOGBKRQO-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

About 3-hydroxypropyl 2-methylhex-2-enoate

3-hydroxypropyl 2-methylhex-2-enoate (PubChem CID 139671823) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-hydroxypropyl 2-methylhex-2-enoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-methylhex-2-enoate
PubChem CID139671823
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-hydroxypropyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OCCCO
InChIInChI=1S/C10H18O3/c1-3-4-6-9(2)10(12)13-8-5-7-11/h6,11H,3-5,7-8H2,1-2H3
InChIKeyQPQLCWUOGBKRQO-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
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

2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
nonyl 2-methylnon-2-enoate
CID 175301846
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
propyl (E)-2-methylhept-2-enoate
CID 13122849
ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
propyl 2-methyltridec-2-enoate
CID 174821186
3-aminopropyl 5-amino-2-methylpent-2-enoate
CID 91562844

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-methylhex-2-enoate?
The IUPAC name of 3-hydroxypropyl 2-methylhex-2-enoate (CID 139671823) is 3-hydroxypropyl 2-methylhex-2-enoate.
What is the SMILES notation for 3-hydroxypropyl 2-methylhex-2-enoate?
The canonical SMILES for 3-hydroxypropyl 2-methylhex-2-enoate is CCCC=C(C)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-methylhex-2-enoate?
The InChIKey is QPQLCWUOGBKRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-6-9(2)10(12)13-8-5-7-11/h6,11H,3-5,7-8H2,1-2H3.
What are the key properties of 3-hydroxypropyl 2-methylhex-2-enoate?
3-hydroxypropyl 2-methylhex-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-methylhex-2-enoate is sourced from PubChem (CID 139671823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).