4-hydroxypentyl (E)-but-2-enoate

C9H16O3 — CID 88654107

IUPAC4-hydroxypentyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCC(C)O
InChIInChI=1S/C9H16O3/c1-3-5-9(11)12-7-4-6-8(2)10/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+
InChIKeySCGBDTYAXMBMHF-HWKANZROSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About 4-hydroxypentyl (E)-but-2-enoate

4-hydroxypentyl (E)-but-2-enoate (PubChem CID 88654107) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-hydroxypentyl (E)-but-2-enoate.

Molecular Properties

Compound Name4-hydroxypentyl (E)-but-2-enoate
PubChem CID88654107
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-hydroxypentyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCC(C)O
InChIInChI=1S/C9H16O3/c1-3-5-9(11)12-7-4-6-8(2)10/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+
InChIKeySCGBDTYAXMBMHF-HWKANZROSA-N
XLogP1.27
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 ≤ 51.27
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

3-methylbutyl (Z)-but-2-enoate
CID 93481892
3-tri(propan-2-yl)silylpropyl but-2-enoate
CID 91430273
bis(4,4-dihydroxybutyl) (E)-but-2-enedioate
CID 88609107
dodecyl (E)-but-2-enoate
CID 5462914
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
3-(dichloromethylsilyl)propyl but-2-enoate
CID 123765087
10-phosphonooxydecyl (Z)-but-2-enoate
CID 175720762
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
(6-but-2-enoyloxy-1-phosphonooxyhexan-3-yl)-tripropylazanium
CID 175328580
bis(4-ethylhexyl) (E)-but-2-enedioate
CID 141414429
9-tri(propan-2-yloxy)silylnonyl but-2-enoate
CID 174208897
5-[chloro(dimethyl)silyl]pentyl but-2-enoate
CID 174106073

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypentyl (E)-but-2-enoate?
The IUPAC name of 4-hydroxypentyl (E)-but-2-enoate (CID 88654107) is 4-hydroxypentyl (E)-but-2-enoate.
What is the SMILES notation for 4-hydroxypentyl (E)-but-2-enoate?
The canonical SMILES for 4-hydroxypentyl (E)-but-2-enoate is C/C=C/C(=O)OCCCC(C)O.
What is the InChIKey of 4-hydroxypentyl (E)-but-2-enoate?
The InChIKey is SCGBDTYAXMBMHF-HWKANZROSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-9(11)12-7-4-6-8(2)10/h3,5,8,10H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of 4-hydroxypentyl (E)-but-2-enoate?
4-hydroxypentyl (E)-but-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypentyl (E)-but-2-enoate is sourced from PubChem (CID 88654107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).