(2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol

C16H28O3 — CID 10400854

IUPAC(2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol
SMILESC/C(=C\CO)CCC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C16H28O3/c1-14(9-11-17)6-5-7-15(2)10-13-19-16-8-3-4-12-18-16/h9-10,16-17H,3-8,11-13H2,1-2H3/b14-9+,15-10+
InChIKeyNBSIQOZECNKUIC-AOEKMSOUSA-N
MW268.40 g/mol
LogP3.58
Rot. Bonds8

About (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol

(2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol (PubChem CID 10400854) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol.

Molecular Properties

Compound Name(2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol
PubChem CID10400854
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol
SMILESC/C(=C\CO)CCC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C16H28O3/c1-14(9-11-17)6-5-7-15(2)10-13-19-16-8-3-4-12-18-16/h9-10,16-17H,3-8,11-13H2,1-2H3/b14-9+,15-10+
InChIKeyNBSIQOZECNKUIC-AOEKMSOUSA-N
XLogP3.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol?
The IUPAC name of (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol (CID 10400854) is (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol.
What is the SMILES notation for (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol?
The canonical SMILES for (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol is C/C(=C\CO)CCC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol?
The InChIKey is NBSIQOZECNKUIC-AOEKMSOUSA-N. The full InChI is InChI=1S/C16H28O3/c1-14(9-11-17)6-5-7-15(2)10-13-19-16-8-3-4-12-18-16/h9-10,16-17H,3-8,11-13H2,1-2H3/b14-9+,15-10+.
What are the key properties of (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol?
(2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol has a molecular weight of 268.40 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-3,7-dimethyl-9-(oxan-2-yloxy)nona-2,7-dien-1-ol is sourced from PubChem (CID 10400854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).