6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal

C12H20O2 — CID 89202893

IUPAC6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal
SMILESC=C(C)/C(=C\C)OCCCCCC=O
InChIInChI=1S/C12H20O2/c1-4-12(11(2)3)14-10-8-6-5-7-9-13/h4,9H,2,5-8,10H2,1,3H3/b12-4+
InChIKeyLOGSILVNMYKIOH-UUILKARUSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds8

About 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal

6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal (PubChem CID 89202893) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal.

Molecular Properties

Compound Name6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal
PubChem CID89202893
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal
SMILESC=C(C)/C(=C\C)OCCCCCC=O
InChIInChI=1S/C12H20O2/c1-4-12(11(2)3)14-10-8-6-5-7-9-13/h4,9H,2,5-8,10H2,1,3H3/b12-4+
InChIKeyLOGSILVNMYKIOH-UUILKARUSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal?
The IUPAC name of 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal (CID 89202893) is 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal.
What is the SMILES notation for 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal?
The canonical SMILES for 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal is C=C(C)/C(=C\C)OCCCCCC=O.
What is the InChIKey of 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal?
The InChIKey is LOGSILVNMYKIOH-UUILKARUSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-12(11(2)3)14-10-8-6-5-7-9-13/h4,9H,2,5-8,10H2,1,3H3/b12-4+.
What are the key properties of 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal?
6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal has a molecular weight of 196.29 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-2-methylpenta-1,3-dien-3-yl]oxyhexanal is sourced from PubChem (CID 89202893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).