2-ethylidene-7-methyloct-6-enal

C11H18O — CID 134495244

IUPAC2-ethylidene-7-methyloct-6-enal
SMILESCC=C(C=O)CCCC=C(C)C
InChIInChI=1S/C11H18O/c1-4-11(9-12)8-6-5-7-10(2)3/h4,7,9H,5-6,8H2,1-3H3
InChIKeyJTHIGRQYGFSTBR-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.27
Rot. Bonds5

About 2-ethylidene-7-methyloct-6-enal

2-ethylidene-7-methyloct-6-enal (PubChem CID 134495244) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-ethylidene-7-methyloct-6-enal.

Molecular Properties

Compound Name2-ethylidene-7-methyloct-6-enal
PubChem CID134495244
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-ethylidene-7-methyloct-6-enal
SMILESCC=C(C=O)CCCC=C(C)C
InChIInChI=1S/C11H18O/c1-4-11(9-12)8-6-5-7-10(2)3/h4,7,9H,5-6,8H2,1-3H3
InChIKeyJTHIGRQYGFSTBR-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethylidene-7-hydroxyheptanal
CID 11126506
S-tert-butyl 6-methylhept-5-enethioate
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(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
20-methylhenicos-19-enamide
CID 87478015
2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 3020531
(4Z)-2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 165348110
2-hexylidenenonanal
CID 54074680
2-pentylideneoctanal
CID 57053473
2-octadecyldocos-2-enal
CID 54072385
methyl 13-methyltetradec-12-enoate
CID 24973726
(2E)-2-ethyl-7-methylocta-2,6-dienoic acid
CID 88643510
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859

Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-7-methyloct-6-enal?
The IUPAC name of 2-ethylidene-7-methyloct-6-enal (CID 134495244) is 2-ethylidene-7-methyloct-6-enal.
What is the SMILES notation for 2-ethylidene-7-methyloct-6-enal?
The canonical SMILES for 2-ethylidene-7-methyloct-6-enal is CC=C(C=O)CCCC=C(C)C.
What is the InChIKey of 2-ethylidene-7-methyloct-6-enal?
The InChIKey is JTHIGRQYGFSTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-4-11(9-12)8-6-5-7-10(2)3/h4,7,9H,5-6,8H2,1-3H3.
What are the key properties of 2-ethylidene-7-methyloct-6-enal?
2-ethylidene-7-methyloct-6-enal has a molecular weight of 166.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-7-methyloct-6-enal is sourced from PubChem (CID 134495244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).