(4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal

C11H16O2 — CID 10559290

IUPAC(4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal
SMILESCC(C=O)C/C=C1/C=CCO[C@H]1C
InChIInChI=1S/C11H16O2/c1-9(8-12)5-6-11-4-3-7-13-10(11)2/h3-4,6,8-10H,5,7H2,1-2H3/b11-6-/t9?,10-/m0/s1
InChIKeyCTZJPPCQJURYSZ-AWJUXDTRSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds3

About (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal

(4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal (PubChem CID 10559290) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal.

Molecular Properties

Compound Name(4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal
PubChem CID10559290
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal
SMILESCC(C=O)C/C=C1/C=CCO[C@H]1C
InChIInChI=1S/C11H16O2/c1-9(8-12)5-6-11-4-3-7-13-10(11)2/h3-4,6,8-10H,5,7H2,1-2H3/b11-6-/t9?,10-/m0/s1
InChIKeyCTZJPPCQJURYSZ-AWJUXDTRSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal?
The IUPAC name of (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal (CID 10559290) is (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal.
What is the SMILES notation for (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal?
The canonical SMILES for (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal is CC(C=O)C/C=C1/C=CCO[C@H]1C.
What is the InChIKey of (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal?
The InChIKey is CTZJPPCQJURYSZ-AWJUXDTRSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(8-12)5-6-11-4-3-7-13-10(11)2/h3-4,6,8-10H,5,7H2,1-2H3/b11-6-/t9?,10-/m0/s1.
What are the key properties of (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal?
(4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal has a molecular weight of 180.25 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methyl-4-[(6S)-6-methyl-2H-pyran-5-ylidene]butanal is sourced from PubChem (CID 10559290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).