2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal

C16H26O5 — CID 175166910

IUPAC2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal
SMILESCCCC=C(C=O)COCOCOCC(C=O)=CCCC
InChIInChI=1S/C16H26O5/c1-3-5-7-15(9-17)11-19-13-21-14-20-12-16(10-18)8-6-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyCECUJMLZSVVVQE-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.80
Rot. Bonds14

About 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal

2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal (PubChem CID 175166910) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal.

Molecular Properties

Compound Name2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal
PubChem CID175166910
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal
SMILESCCCC=C(C=O)COCOCOCC(C=O)=CCCC
InChIInChI=1S/C16H26O5/c1-3-5-7-15(9-17)11-19-13-21-14-20-12-16(10-18)8-6-4-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyCECUJMLZSVVVQE-UHFFFAOYSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(butoxymethoxy)hex-2-enal
CID 166757220
2-(pentoxymethoxy)hex-2-enal
CID 166757565
2-(nonoxymethoxy)hex-2-enal
CID 166758276
2-pentylideneoctanal
CID 57053473
2-octadecyldocos-2-enal
CID 54072385
2-hexylidenenonanal
CID 54074680
2-ethoxyacetic acid;2-ethylhex-2-enoic acid
CID 173257029
N-chloro-2-methylhex-2-enamide
CID 140536869
2-(2-chloroethyl)tricos-2-enal
CID 175199289
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
pent-1-ene-1,1-diol
CID 21473005
(2E)-4-oxo-2-propylhexa-2,5-dienal
CID 91538875

Frequently Asked Questions

What is the IUPAC name of 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal?
The IUPAC name of 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal (CID 175166910) is 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal.
What is the SMILES notation for 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal?
The canonical SMILES for 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal is CCCC=C(C=O)COCOCOCC(C=O)=CCCC.
What is the InChIKey of 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal?
The InChIKey is CECUJMLZSVVVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-5-7-15(9-17)11-19-13-21-14-20-12-16(10-18)8-6-4-2/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal?
2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal has a molecular weight of 298.38 g/mol, XLogP of 2.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal is sourced from PubChem (CID 175166910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).