pentyl (Z)-2-methylbut-2-enoate

C10H18O2 — CID 6430804

IUPACpentyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCCCC
InChIInChI=1S/C10H18O2/c1-4-6-7-8-12-10(11)9(3)5-2/h5H,4,6-8H2,1-3H3/b9-5-
InChIKeyXJWDRSSGOHXOLQ-UITAMQMPSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds5

About pentyl (Z)-2-methylbut-2-enoate

pentyl (Z)-2-methylbut-2-enoate (PubChem CID 6430804) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is pentyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Namepentyl (Z)-2-methylbut-2-enoate
PubChem CID6430804
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namepentyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OCCCCC
InChIInChI=1S/C10H18O2/c1-4-6-7-8-12-10(11)9(3)5-2/h5H,4,6-8H2,1-3H3/b9-5-
InChIKeyXJWDRSSGOHXOLQ-UITAMQMPSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of pentyl (Z)-2-methylbut-2-enoate?
The IUPAC name of pentyl (Z)-2-methylbut-2-enoate (CID 6430804) is pentyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for pentyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for pentyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OCCCCC.
What is the InChIKey of pentyl (Z)-2-methylbut-2-enoate?
The InChIKey is XJWDRSSGOHXOLQ-UITAMQMPSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-8-12-10(11)9(3)5-2/h5H,4,6-8H2,1-3H3/b9-5-.
What are the key properties of pentyl (Z)-2-methylbut-2-enoate?
pentyl (Z)-2-methylbut-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 6430804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).