(3S)-4-methyl-3-pent-4-enoxypentan-2-one

C11H20O2 — CID 118175687

IUPAC(3S)-4-methyl-3-pent-4-enoxypentan-2-one
SMILESC=CCCCO[C@H](C(C)=O)C(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-13-11(9(2)3)10(4)12/h5,9,11H,1,6-8H2,2-4H3/t11-/m0/s1
InChIKeyYNIPOOYGIPTFGK-NSHDSACASA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds7

About (3S)-4-methyl-3-pent-4-enoxypentan-2-one

(3S)-4-methyl-3-pent-4-enoxypentan-2-one (PubChem CID 118175687) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3S)-4-methyl-3-pent-4-enoxypentan-2-one.

Molecular Properties

Compound Name(3S)-4-methyl-3-pent-4-enoxypentan-2-one
PubChem CID118175687
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3S)-4-methyl-3-pent-4-enoxypentan-2-one
SMILESC=CCCCO[C@H](C(C)=O)C(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-13-11(9(2)3)10(4)12/h5,9,11H,1,6-8H2,2-4H3/t11-/m0/s1
InChIKeyYNIPOOYGIPTFGK-NSHDSACASA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
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 (3S)-4-methyl-3-pent-4-enoxypentan-2-one?
The IUPAC name of (3S)-4-methyl-3-pent-4-enoxypentan-2-one (CID 118175687) is (3S)-4-methyl-3-pent-4-enoxypentan-2-one.
What is the SMILES notation for (3S)-4-methyl-3-pent-4-enoxypentan-2-one?
The canonical SMILES for (3S)-4-methyl-3-pent-4-enoxypentan-2-one is C=CCCCO[C@H](C(C)=O)C(C)C.
What is the InChIKey of (3S)-4-methyl-3-pent-4-enoxypentan-2-one?
The InChIKey is YNIPOOYGIPTFGK-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-8-13-11(9(2)3)10(4)12/h5,9,11H,1,6-8H2,2-4H3/t11-/m0/s1.
What are the key properties of (3S)-4-methyl-3-pent-4-enoxypentan-2-one?
(3S)-4-methyl-3-pent-4-enoxypentan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-pent-4-enoxypentan-2-one is sourced from PubChem (CID 118175687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).