2-(3-methylhexa-3,5-dien-2-yloxy)butanal

C11H18O2 — CID 123755669

IUPAC2-(3-methylhexa-3,5-dien-2-yloxy)butanal
SMILESC=CC=C(C)C(C)OC(C=O)CC
InChIInChI=1S/C11H18O2/c1-5-7-9(3)10(4)13-11(6-2)8-12/h5,7-8,10-11H,1,6H2,2-4H3
InChIKeyCMJZMDQKLYKCGR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.50
Rot. Bonds6

About 2-(3-methylhexa-3,5-dien-2-yloxy)butanal

2-(3-methylhexa-3,5-dien-2-yloxy)butanal (PubChem CID 123755669) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(3-methylhexa-3,5-dien-2-yloxy)butanal.

Molecular Properties

Compound Name2-(3-methylhexa-3,5-dien-2-yloxy)butanal
PubChem CID123755669
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(3-methylhexa-3,5-dien-2-yloxy)butanal
SMILESC=CC=C(C)C(C)OC(C=O)CC
InChIInChI=1S/C11H18O2/c1-5-7-9(3)10(4)13-11(6-2)8-12/h5,7-8,10-11H,1,6H2,2-4H3
InChIKeyCMJZMDQKLYKCGR-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Diisopropoxybenzaldehyde
CID 20571336
2-(3,5-Dimethylhex-3-en-2-yloxy)-2-methylpropanal
CID 85957761
2,5-dimethyl-3,6-dihydro-2H-pyran-6-carbaldehyde
CID 88528804
2-(4-Tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde
CID 88858216
3-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]butanal
CID 89125100
5-(2-iodoethenyl)-3,6-dihydro-2H-pyran-2-carbaldehyde
CID 89306007
2-(4-Ethoxycyclohexa-1,5-dien-1-yl)acetaldehyde
CID 117943256
1-(2-Ethylidenepent-3-enoxy)butan-2-one
CID 123845497
2-(1-Cyclohexa-1,3-dien-1-ylethoxy)butanal
CID 123899341
(3E,4Z)-3-ethylidene-2-methoxyhepta-4,6-dienal
CID 131969420
2-[(5E,7Z)-6-methoxy-4-methylidenedodeca-5,7-dien-3-yl]oxyacetaldehyde
CID 139566951
2-Methyl-2-octa-2,6-dienoxypropanal
CID 141039739

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhexa-3,5-dien-2-yloxy)butanal?
The IUPAC name of 2-(3-methylhexa-3,5-dien-2-yloxy)butanal (CID 123755669) is 2-(3-methylhexa-3,5-dien-2-yloxy)butanal.
What is the SMILES notation for 2-(3-methylhexa-3,5-dien-2-yloxy)butanal?
The canonical SMILES for 2-(3-methylhexa-3,5-dien-2-yloxy)butanal is C=CC=C(C)C(C)OC(C=O)CC.
What is the InChIKey of 2-(3-methylhexa-3,5-dien-2-yloxy)butanal?
The InChIKey is CMJZMDQKLYKCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-7-9(3)10(4)13-11(6-2)8-12/h5,7-8,10-11H,1,6H2,2-4H3.
What are the key properties of 2-(3-methylhexa-3,5-dien-2-yloxy)butanal?
2-(3-methylhexa-3,5-dien-2-yloxy)butanal has a molecular weight of 182.26 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylhexa-3,5-dien-2-yloxy)butanal is sourced from PubChem (CID 123755669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).