(4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol

C13H22O3 — CID 12017361

IUPAC(4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol
SMILESC/C(=C\C=C\CCCO)CCC1OCCO1
InChIInChI=1S/C13H22O3/c1-12(6-4-2-3-5-9-14)7-8-13-15-10-11-16-13/h2,4,6,13-14H,3,5,7-11H2,1H3/b4-2+,12-6+
InChIKeyFSBZDHHKCCVLBI-MMVJQRGCSA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds7

About (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol

(4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol (PubChem CID 12017361) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol.

Molecular Properties

Compound Name(4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol
PubChem CID12017361
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol
SMILESC/C(=C\C=C\CCCO)CCC1OCCO1
InChIInChI=1S/C13H22O3/c1-12(6-4-2-3-5-9-14)7-8-13-15-10-11-16-13/h2,4,6,13-14H,3,5,7-11H2,1H3/b4-2+,12-6+
InChIKeyFSBZDHHKCCVLBI-MMVJQRGCSA-N
XLogP2.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol?
The IUPAC name of (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol (CID 12017361) is (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol.
What is the SMILES notation for (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol?
The canonical SMILES for (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol is C/C(=C\C=C\CCCO)CCC1OCCO1.
What is the InChIKey of (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol?
The InChIKey is FSBZDHHKCCVLBI-MMVJQRGCSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(6-4-2-3-5-9-14)7-8-13-15-10-11-16-13/h2,4,6,13-14H,3,5,7-11H2,1H3/b4-2+,12-6+.
What are the key properties of (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol?
(4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol has a molecular weight of 226.32 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-9-(1,3-dioxolan-2-yl)-7-methylnona-4,6-dien-1-ol is sourced from PubChem (CID 12017361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).