(3S)-4-butoxy-3-prop-2-enoxybutanal

C11H20O3 — CID 87415144

IUPAC(3S)-4-butoxy-3-prop-2-enoxybutanal
SMILESC=CCO[C@@H](CC=O)COCCCC
InChIInChI=1S/C11H20O3/c1-3-5-9-13-10-11(6-7-12)14-8-4-2/h4,7,11H,2-3,5-6,8-10H2,1H3/t11-/m0/s1
InChIKeyXBAZPCBYBDIJNH-NSHDSACASA-N
MW200.28 g/mol
LogP1.96
Rot. Bonds10

About (3S)-4-butoxy-3-prop-2-enoxybutanal

(3S)-4-butoxy-3-prop-2-enoxybutanal (PubChem CID 87415144) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S)-4-butoxy-3-prop-2-enoxybutanal.

Molecular Properties

Compound Name(3S)-4-butoxy-3-prop-2-enoxybutanal
PubChem CID87415144
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3S)-4-butoxy-3-prop-2-enoxybutanal
SMILESC=CCO[C@@H](CC=O)COCCCC
InChIInChI=1S/C11H20O3/c1-3-5-9-13-10-11(6-7-12)14-8-4-2/h4,7,11H,2-3,5-6,8-10H2,1H3/t11-/m0/s1
InChIKeyXBAZPCBYBDIJNH-NSHDSACASA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[(3S)-4-butoxy-3-prop-2-enoxybutylidene]hydroxylamine
CID 173287427
sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate
CID 58827399
2-(2,3-dihexadecoxypropoxy)acetaldehyde
CID 88757487
1-butoxy-2-(2-methoxy-3-prop-2-enoxypropoxy)butane
CID 59676185
(3S)-4-hexoxy-3-methylbutanal
CID 59869392
3-(3-propoxypropoxy)hexanal
CID 88612041
3-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
3-prop-2-enoxybutanal
CID 12509754
formic acid;1-prop-2-enoxypentane
CID 174234349
1-butoxy-3-(prop-2-enylamino)propan-2-ol
CID 107262418
1,2-dibutoxyhexane
CID 19805858
(3S,4S,5S,6R)-3,4,5,7-tetrabutoxy-6-triethylsilyloxyheptanal
CID 89338434

Frequently Asked Questions

What is the IUPAC name of (3S)-4-butoxy-3-prop-2-enoxybutanal?
The IUPAC name of (3S)-4-butoxy-3-prop-2-enoxybutanal (CID 87415144) is (3S)-4-butoxy-3-prop-2-enoxybutanal.
What is the SMILES notation for (3S)-4-butoxy-3-prop-2-enoxybutanal?
The canonical SMILES for (3S)-4-butoxy-3-prop-2-enoxybutanal is C=CCO[C@@H](CC=O)COCCCC.
What is the InChIKey of (3S)-4-butoxy-3-prop-2-enoxybutanal?
The InChIKey is XBAZPCBYBDIJNH-NSHDSACASA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-9-13-10-11(6-7-12)14-8-4-2/h4,7,11H,2-3,5-6,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-4-butoxy-3-prop-2-enoxybutanal?
(3S)-4-butoxy-3-prop-2-enoxybutanal has a molecular weight of 200.28 g/mol, XLogP of 1.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-butoxy-3-prop-2-enoxybutanal is sourced from PubChem (CID 87415144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).