4-methylhexyl prop-2-enoate

C10H18O2 — CID 58980362

IUPAC4-methylhexyl prop-2-enoate
SMILESC=CC(=O)OCCCC(C)CC
InChIInChI=1S/C10H18O2/c1-4-9(3)7-6-8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyRMISENYILQZKAA-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds6

About 4-methylhexyl prop-2-enoate

4-methylhexyl prop-2-enoate (PubChem CID 58980362) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-methylhexyl prop-2-enoate.

Molecular Properties

Compound Name4-methylhexyl prop-2-enoate
PubChem CID58980362
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-methylhexyl prop-2-enoate
SMILESC=CC(=O)OCCCC(C)CC
InChIInChI=1S/C10H18O2/c1-4-9(3)7-6-8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3
InChIKeyRMISENYILQZKAA-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-aminohexyl prop-2-enoate
CID 91140688
6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
6-methylnonyl prop-2-enoate
CID 21298968
4-sulfanylhexyl prop-2-enoate
CID 141236879
4-(dimethylamino)pentyl prop-2-enoate
CID 159489055
4-hydroxyoctyl prop-2-enoate
CID 142754995
6-prop-2-enoyloxyhexane-3-sulfonic acid
CID 140531480
2-(5-prop-2-enoyloxypentan-2-yloxy)ethyl 2-methylbutanoate
CID 58040725
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
4,4-bis(2-methoxyethoxy)butyl prop-2-enoate
CID 87318411
[(4R)-4-triethylsilyloxypentyl] prop-2-enoate
CID 141157496

Frequently Asked Questions

What is the IUPAC name of 4-methylhexyl prop-2-enoate?
The IUPAC name of 4-methylhexyl prop-2-enoate (CID 58980362) is 4-methylhexyl prop-2-enoate.
What is the SMILES notation for 4-methylhexyl prop-2-enoate?
The canonical SMILES for 4-methylhexyl prop-2-enoate is C=CC(=O)OCCCC(C)CC.
What is the InChIKey of 4-methylhexyl prop-2-enoate?
The InChIKey is RMISENYILQZKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-9(3)7-6-8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 4-methylhexyl prop-2-enoate?
4-methylhexyl prop-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexyl prop-2-enoate is sourced from PubChem (CID 58980362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).