(3E,6E)-2-methylundeca-3,6-dienal

C12H20O — CID 173250219

IUPAC(3E,6E)-2-methylundeca-3,6-dienal
SMILESCCCC/C=C/C/C=C/C(C)C=O
InChIInChI=1S/C12H20O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h6-7,9-12H,3-5,8H2,1-2H3/b7-6+,10-9+
InChIKeyRKHXLGLRENZWQN-AVQMFFATSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds7

About (3E,6E)-2-methylundeca-3,6-dienal

(3E,6E)-2-methylundeca-3,6-dienal (PubChem CID 173250219) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3E,6E)-2-methylundeca-3,6-dienal.

Molecular Properties

Compound Name(3E,6E)-2-methylundeca-3,6-dienal
PubChem CID173250219
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3E,6E)-2-methylundeca-3,6-dienal
SMILESCCCC/C=C/C/C=C/C(C)C=O
InChIInChI=1S/C12H20O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h6-7,9-12H,3-5,8H2,1-2H3/b7-6+,10-9+
InChIKeyRKHXLGLRENZWQN-AVQMFFATSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,2S)-2-methylhept-3-enal
CID 124565519
methane;(5Z,8Z,11Z,14Z)-nonadeca-5,8,11,14-tetraene
CID 159218033
(5E,8E)-tetradeca-5,8-diene
CID 13430684
heptadeca-5,8,11-triene
CID 54101473
2-methyldodeca-4,7-diene
CID 123659021
heptadeca-9,12-dienal
CID 76609850
(2Z,5Z,8Z,11Z)-hexadeca-2,5,8,11-tetraenoic acid
CID 131839761
(2E,5E)-deca-2,5-diene
CID 6429648
heptadeca-3,6,12-triene
CID 54220025
icosa-5,8,11,14-tetraenal
CID 54011823
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
(5E,8E)-2-ethyltetradeca-5,8-dienal
CID 118354605

Frequently Asked Questions

What is the IUPAC name of (3E,6E)-2-methylundeca-3,6-dienal?
The IUPAC name of (3E,6E)-2-methylundeca-3,6-dienal (CID 173250219) is (3E,6E)-2-methylundeca-3,6-dienal.
What is the SMILES notation for (3E,6E)-2-methylundeca-3,6-dienal?
The canonical SMILES for (3E,6E)-2-methylundeca-3,6-dienal is CCCC/C=C/C/C=C/C(C)C=O.
What is the InChIKey of (3E,6E)-2-methylundeca-3,6-dienal?
The InChIKey is RKHXLGLRENZWQN-AVQMFFATSA-N. The full InChI is InChI=1S/C12H20O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h6-7,9-12H,3-5,8H2,1-2H3/b7-6+,10-9+.
What are the key properties of (3E,6E)-2-methylundeca-3,6-dienal?
(3E,6E)-2-methylundeca-3,6-dienal has a molecular weight of 180.29 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E)-2-methylundeca-3,6-dienal is sourced from PubChem (CID 173250219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).