(2R)-2-[(1R)-1-butoxyethyl]but-3-enal

C10H18O2 — CID 101426702

IUPAC(2R)-2-[(1R)-1-butoxyethyl]but-3-enal
SMILESC=C[C@@H](C=O)[C@@H](C)OCCCC
InChIInChI=1S/C10H18O2/c1-4-6-7-12-9(3)10(5-2)8-11/h5,8-10H,2,4,6-7H2,1,3H3/t9-,10+/m1/s1
InChIKeyOPBWEHUSSHCYAP-ZJUUUORDSA-N
MW170.25 g/mol
LogP2.19
Rot. Bonds7

About (2R)-2-[(1R)-1-butoxyethyl]but-3-enal

(2R)-2-[(1R)-1-butoxyethyl]but-3-enal (PubChem CID 101426702) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-butoxyethyl]but-3-enal.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-butoxyethyl]but-3-enal
PubChem CID101426702
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(2R)-2-[(1R)-1-butoxyethyl]but-3-enal
SMILESC=C[C@@H](C=O)[C@@H](C)OCCCC
InChIInChI=1S/C10H18O2/c1-4-6-7-12-9(3)10(5-2)8-11/h5,8-10H,2,4,6-7H2,1,3H3/t9-,10+/m1/s1
InChIKeyOPBWEHUSSHCYAP-ZJUUUORDSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E,2R)-2-[(1S)-1-ethoxyethyl]oct-3-enal
CID 15606225
3-Ethoxy-2-methyl-hept-6-en-1-one
CID 86675875
2-Methyl-3-(2-methylprop-2-enoxy)pent-4-enal
CID 87848989
3-Pentoxyhex-5-enal
CID 88478088
(E,2R)-2-[(1R)-1-ethoxyethyl]oct-3-enal
CID 101426695
(2R)-2-[(1S)-1-butoxyethyl]but-3-enal
CID 101426701
(E,2R)-2-[(1S)-1-butoxyethyl]oct-3-enal
CID 101426710
(E,2R)-2-[(1R)-1-butoxyethyl]oct-3-enal
CID 101426711
3-Pent-4-enoxybutanal
CID 144619707

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-butoxyethyl]but-3-enal?
The IUPAC name of (2R)-2-[(1R)-1-butoxyethyl]but-3-enal (CID 101426702) is (2R)-2-[(1R)-1-butoxyethyl]but-3-enal.
What is the SMILES notation for (2R)-2-[(1R)-1-butoxyethyl]but-3-enal?
The canonical SMILES for (2R)-2-[(1R)-1-butoxyethyl]but-3-enal is C=C[C@@H](C=O)[C@@H](C)OCCCC.
What is the InChIKey of (2R)-2-[(1R)-1-butoxyethyl]but-3-enal?
The InChIKey is OPBWEHUSSHCYAP-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-12-9(3)10(5-2)8-11/h5,8-10H,2,4,6-7H2,1,3H3/t9-,10+/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-butoxyethyl]but-3-enal?
(2R)-2-[(1R)-1-butoxyethyl]but-3-enal has a molecular weight of 170.25 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-butoxyethyl]but-3-enal is sourced from PubChem (CID 101426702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).