3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal

C14H24O — CID 151595685

IUPAC3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal
SMILESC=C(C=O)C(C)C(C)(C)C(C)C(C)=CC
InChIInChI=1S/C14H24O/c1-8-10(2)12(4)14(6,7)13(5)11(3)9-15/h8-9,12-13H,3H2,1-2,4-7H3
InChIKeyQJKPZKHALGMAFM-UHFFFAOYSA-N
MW208.34 g/mol
LogP4.01
Rot. Bonds5

About 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal

3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal (PubChem CID 151595685) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal.

Molecular Properties

Compound Name3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal
PubChem CID151595685
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal
SMILESC=C(C=O)C(C)C(C)(C)C(C)C(C)=CC
InChIInChI=1S/C14H24O/c1-8-10(2)12(4)14(6,7)13(5)11(3)9-15/h8-9,12-13H,3H2,1-2,4-7H3
InChIKeyQJKPZKHALGMAFM-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal?
The IUPAC name of 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal (CID 151595685) is 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal.
What is the SMILES notation for 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal?
The canonical SMILES for 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal is C=C(C=O)C(C)C(C)(C)C(C)C(C)=CC.
What is the InChIKey of 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal?
The InChIKey is QJKPZKHALGMAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-8-10(2)12(4)14(6,7)13(5)11(3)9-15/h8-9,12-13H,3H2,1-2,4-7H3.
What are the key properties of 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal?
3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal has a molecular weight of 208.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,6-pentamethyl-2-methylideneoct-6-enal is sourced from PubChem (CID 151595685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).