(E)-2-butyloct-3-enoic acid;methyl hexanoate

C19H36O4 — CID 175934998

IUPAC(E)-2-butyloct-3-enoic acid;methyl hexanoate
SMILESCCCC/C=C/C(CCCC)C(=O)O.CCCCCC(=O)OC
InChIInChI=1S/C12H22O2.C7H14O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-4-5-6-7(8)9-2/h8,10-11H,3-7,9H2,1-2H3,(H,13,14);3-6H2,1-2H3/b10-8+;
InChIKeyDIDZHOLAHDDQNV-VRTOBVRTSA-N
MW328.49 g/mol
LogP5.36
Rot. Bonds12

About (E)-2-butyloct-3-enoic acid;methyl hexanoate

(E)-2-butyloct-3-enoic acid;methyl hexanoate (PubChem CID 175934998) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is (E)-2-butyloct-3-enoic acid;methyl hexanoate.

Molecular Properties

Compound Name(E)-2-butyloct-3-enoic acid;methyl hexanoate
PubChem CID175934998
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name(E)-2-butyloct-3-enoic acid;methyl hexanoate
SMILESCCCC/C=C/C(CCCC)C(=O)O.CCCCCC(=O)OC
InChIInChI=1S/C12H22O2.C7H14O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-4-5-6-7(8)9-2/h8,10-11H,3-7,9H2,1-2H3,(H,13,14);3-6H2,1-2H3/b10-8+;
InChIKeyDIDZHOLAHDDQNV-VRTOBVRTSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
(Z)-2-butylhept-3-enoic acid
CID 166071483
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351
methyl dec-5-enoate
CID 54534253

Frequently Asked Questions

What is the IUPAC name of (E)-2-butyloct-3-enoic acid;methyl hexanoate?
The IUPAC name of (E)-2-butyloct-3-enoic acid;methyl hexanoate (CID 175934998) is (E)-2-butyloct-3-enoic acid;methyl hexanoate.
What is the SMILES notation for (E)-2-butyloct-3-enoic acid;methyl hexanoate?
The canonical SMILES for (E)-2-butyloct-3-enoic acid;methyl hexanoate is CCCC/C=C/C(CCCC)C(=O)O.CCCCCC(=O)OC.
What is the InChIKey of (E)-2-butyloct-3-enoic acid;methyl hexanoate?
The InChIKey is DIDZHOLAHDDQNV-VRTOBVRTSA-N. The full InChI is InChI=1S/C12H22O2.C7H14O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2;1-3-4-5-6-7(8)9-2/h8,10-11H,3-7,9H2,1-2H3,(H,13,14);3-6H2,1-2H3/b10-8+;.
What are the key properties of (E)-2-butyloct-3-enoic acid;methyl hexanoate?
(E)-2-butyloct-3-enoic acid;methyl hexanoate has a molecular weight of 328.49 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butyloct-3-enoic acid;methyl hexanoate is sourced from PubChem (CID 175934998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).