(2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal

C16H18O2 — CID 87984576

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal
SMILESCC(/C=C/C=C(C)/C=C/C1C=CC=CO1)=C\C=O
InChIInChI=1S/C16H18O2/c1-14(6-5-7-15(2)11-12-17)9-10-16-8-3-4-13-18-16/h3-13,16H,1-2H3/b7-5+,10-9+,14-6+,15-11+
InChIKeyKTDMJJQDTQHRSW-IJMFGVFOSA-N
MW242.32 g/mol
LogP3.66
Rot. Bonds5

About (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal

(2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal (PubChem CID 87984576) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal
PubChem CID87984576
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal
SMILESCC(/C=C/C=C(C)/C=C/C1C=CC=CO1)=C\C=O
InChIInChI=1S/C16H18O2/c1-14(6-5-7-15(2)11-12-17)9-10-16-8-3-4-13-18-16/h3-13,16H,1-2H3/b7-5+,10-9+,14-6+,15-11+
InChIKeyKTDMJJQDTQHRSW-IJMFGVFOSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal (CID 87984576) is (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal is CC(/C=C/C=C(C)/C=C/C1C=CC=CO1)=C\C=O.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal?
The InChIKey is KTDMJJQDTQHRSW-IJMFGVFOSA-N. The full InChI is InChI=1S/C16H18O2/c1-14(6-5-7-15(2)11-12-17)9-10-16-8-3-4-13-18-16/h3-13,16H,1-2H3/b7-5+,10-9+,14-6+,15-11+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal?
(2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal has a molecular weight of 242.32 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-9-(2H-pyran-2-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 87984576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).