(3S)-3,7-dimethyl-2-methylideneoct-6-enal

C11H18O — CID 11423795

IUPAC(3S)-3,7-dimethyl-2-methylideneoct-6-enal
SMILESC=C(C=O)[C@@H](C)CCC=C(C)C
InChIInChI=1S/C11H18O/c1-9(2)6-5-7-10(3)11(4)8-12/h6,8,10H,4-5,7H2,1-3H3/t10-/m0/s1
InChIKeyFAGYGFPZNTYLAO-JTQLQIEISA-N
MW166.26 g/mol
LogP3.12
Rot. Bonds5

About (3S)-3,7-dimethyl-2-methylideneoct-6-enal

(3S)-3,7-dimethyl-2-methylideneoct-6-enal (PubChem CID 11423795) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3S)-3,7-dimethyl-2-methylideneoct-6-enal.

Molecular Properties

Compound Name(3S)-3,7-dimethyl-2-methylideneoct-6-enal
PubChem CID11423795
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3S)-3,7-dimethyl-2-methylideneoct-6-enal
SMILESC=C(C=O)[C@@H](C)CCC=C(C)C
InChIInChI=1S/C11H18O/c1-9(2)6-5-7-10(3)11(4)8-12/h6,8,10H,4-5,7H2,1-3H3/t10-/m0/s1
InChIKeyFAGYGFPZNTYLAO-JTQLQIEISA-N
XLogP3.12
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 ≤ 53.12
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 (3S)-3,7-dimethyl-2-methylideneoct-6-enal?
The IUPAC name of (3S)-3,7-dimethyl-2-methylideneoct-6-enal (CID 11423795) is (3S)-3,7-dimethyl-2-methylideneoct-6-enal.
What is the SMILES notation for (3S)-3,7-dimethyl-2-methylideneoct-6-enal?
The canonical SMILES for (3S)-3,7-dimethyl-2-methylideneoct-6-enal is C=C(C=O)[C@@H](C)CCC=C(C)C.
What is the InChIKey of (3S)-3,7-dimethyl-2-methylideneoct-6-enal?
The InChIKey is FAGYGFPZNTYLAO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)11(4)8-12/h6,8,10H,4-5,7H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3,7-dimethyl-2-methylideneoct-6-enal?
(3S)-3,7-dimethyl-2-methylideneoct-6-enal has a molecular weight of 166.26 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-dimethyl-2-methylideneoct-6-enal is sourced from PubChem (CID 11423795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).