hexan-2-yl 3-hydroxyprop-2-enoate

C9H16O3 — CID 173374919

IUPAChexan-2-yl 3-hydroxyprop-2-enoate
SMILESCCCCC(C)OC(=O)C=CO
InChIInChI=1S/C9H16O3/c1-3-4-5-8(2)12-9(11)6-7-10/h6-8,10H,3-5H2,1-2H3
InChIKeyHQYSZZZIBNATJM-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.18
Rot. Bonds5

About hexan-2-yl 3-hydroxyprop-2-enoate

hexan-2-yl 3-hydroxyprop-2-enoate (PubChem CID 173374919) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is hexan-2-yl 3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namehexan-2-yl 3-hydroxyprop-2-enoate
PubChem CID173374919
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namehexan-2-yl 3-hydroxyprop-2-enoate
SMILESCCCCC(C)OC(=O)C=CO
InChIInChI=1S/C9H16O3/c1-3-4-5-8(2)12-9(11)6-7-10/h6-8,10H,3-5H2,1-2H3
InChIKeyHQYSZZZIBNATJM-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;dioctan-2-yl (Z)-but-2-enedioate;hydride
CID 174987256
4-O-hexan-2-yl 1-O-octyl (E)-but-2-enedioate
CID 91734292
1-O-ethyl 4-O-octan-2-yl (E)-but-2-enedioate
CID 91713024
octan-2-yl 3-cyanoprop-2-enoate
CID 53417148
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
hexan-2-yl acetate;methane
CID 159910641
hexan-2-yl propanoate
CID 54289868
pentan-2-yl pent-2-enoate
CID 86013956
1-O-decyl 4-O-pentan-2-yl (E)-but-2-enedioate
CID 91709988
2-fluoro-2-[(Z)-4-hexan-2-yloxy-4-oxobut-2-enoyl]oxybutanedioic acid
CID 118533729

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 3-hydroxyprop-2-enoate?
The IUPAC name of hexan-2-yl 3-hydroxyprop-2-enoate (CID 173374919) is hexan-2-yl 3-hydroxyprop-2-enoate.
What is the SMILES notation for hexan-2-yl 3-hydroxyprop-2-enoate?
The canonical SMILES for hexan-2-yl 3-hydroxyprop-2-enoate is CCCCC(C)OC(=O)C=CO.
What is the InChIKey of hexan-2-yl 3-hydroxyprop-2-enoate?
The InChIKey is HQYSZZZIBNATJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-8(2)12-9(11)6-7-10/h6-8,10H,3-5H2,1-2H3.
What are the key properties of hexan-2-yl 3-hydroxyprop-2-enoate?
hexan-2-yl 3-hydroxyprop-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 3-hydroxyprop-2-enoate is sourced from PubChem (CID 173374919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).