butyl 3-benzyl-2-butylhept-2-enoate

C22H34O2 — CID 57109703

IUPACbutyl 3-benzyl-2-butylhept-2-enoate
SMILESCCCCOC(=O)C(CCCC)=C(CCCC)Cc1ccccc1
InChIInChI=1S/C22H34O2/c1-4-7-15-20(18-19-13-11-10-12-14-19)21(16-8-5-2)22(23)24-17-9-6-3/h10-14H,4-9,15-18H2,1-3H3
InChIKeyVFWLTCOVXSHIKV-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.25
Rot. Bonds12

About butyl 3-benzyl-2-butylhept-2-enoate

butyl 3-benzyl-2-butylhept-2-enoate (PubChem CID 57109703) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is butyl 3-benzyl-2-butylhept-2-enoate.

Molecular Properties

Compound Namebutyl 3-benzyl-2-butylhept-2-enoate
PubChem CID57109703
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Namebutyl 3-benzyl-2-butylhept-2-enoate
SMILESCCCCOC(=O)C(CCCC)=C(CCCC)Cc1ccccc1
InChIInChI=1S/C22H34O2/c1-4-7-15-20(18-19-13-11-10-12-14-19)21(16-8-5-2)22(23)24-17-9-6-3/h10-14H,4-9,15-18H2,1-3H3
InChIKeyVFWLTCOVXSHIKV-UHFFFAOYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.25
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

pentyl 2-oxo-3-phenylpropanoate
CID 22404239
3-benzyl-2-methylhept-2-enamide
CID 174958499
heptyl 2,3-dibutyldec-2-enoate
CID 175495412
(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
CID 87506880
2-sulfanylethyl 3-benzyl-5-sulfanyl-2-(sulfanylmethyl)pent-2-enoate
CID 173374997
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
benzyl acetate;butyl acetate
CID 158391193
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
benzyl propanoate;butyl propanoate
CID 19966788
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926

Frequently Asked Questions

What is the IUPAC name of butyl 3-benzyl-2-butylhept-2-enoate?
The IUPAC name of butyl 3-benzyl-2-butylhept-2-enoate (CID 57109703) is butyl 3-benzyl-2-butylhept-2-enoate.
What is the SMILES notation for butyl 3-benzyl-2-butylhept-2-enoate?
The canonical SMILES for butyl 3-benzyl-2-butylhept-2-enoate is CCCCOC(=O)C(CCCC)=C(CCCC)Cc1ccccc1.
What is the InChIKey of butyl 3-benzyl-2-butylhept-2-enoate?
The InChIKey is VFWLTCOVXSHIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-4-7-15-20(18-19-13-11-10-12-14-19)21(16-8-5-2)22(23)24-17-9-6-3/h10-14H,4-9,15-18H2,1-3H3.
What are the key properties of butyl 3-benzyl-2-butylhept-2-enoate?
butyl 3-benzyl-2-butylhept-2-enoate has a molecular weight of 330.51 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-benzyl-2-butylhept-2-enoate is sourced from PubChem (CID 57109703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).