butyl (3S)-3-methyloct-7-enoate

C13H24O2 — CID 46910864

IUPACbutyl (3S)-3-methyloct-7-enoate
SMILESC=CCCC[C@H](C)CC(=O)OCCCC
InChIInChI=1S/C13H24O2/c1-4-6-8-9-12(3)11-13(14)15-10-7-5-2/h4,12H,1,5-11H2,2-3H3/t12-/m0/s1
InChIKeyHPVKSUOYLFAJHF-LBPRGKRZSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds9

About butyl (3S)-3-methyloct-7-enoate

butyl (3S)-3-methyloct-7-enoate (PubChem CID 46910864) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is butyl (3S)-3-methyloct-7-enoate.

Molecular Properties

Compound Namebutyl (3S)-3-methyloct-7-enoate
PubChem CID46910864
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namebutyl (3S)-3-methyloct-7-enoate
SMILESC=CCCC[C@H](C)CC(=O)OCCCC
InChIInChI=1S/C13H24O2/c1-4-6-8-9-12(3)11-13(14)15-10-7-5-2/h4,12H,1,5-11H2,2-3H3/t12-/m0/s1
InChIKeyHPVKSUOYLFAJHF-LBPRGKRZSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-methyloct-7-enoate?
The IUPAC name of butyl (3S)-3-methyloct-7-enoate (CID 46910864) is butyl (3S)-3-methyloct-7-enoate.
What is the SMILES notation for butyl (3S)-3-methyloct-7-enoate?
The canonical SMILES for butyl (3S)-3-methyloct-7-enoate is C=CCCC[C@H](C)CC(=O)OCCCC.
What is the InChIKey of butyl (3S)-3-methyloct-7-enoate?
The InChIKey is HPVKSUOYLFAJHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-6-8-9-12(3)11-13(14)15-10-7-5-2/h4,12H,1,5-11H2,2-3H3/t12-/m0/s1.
What are the key properties of butyl (3S)-3-methyloct-7-enoate?
butyl (3S)-3-methyloct-7-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-methyloct-7-enoate is sourced from PubChem (CID 46910864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).