5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane

C22H42O — CID 150009891

IUPAC5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane
SMILESC=CC(C=C)(OC(C)(C)C)C(CCCC)CCCCCCCC
InChIInChI=1S/C22H42O/c1-8-12-14-15-16-17-19-20(18-13-9-2)22(10-3,11-4)23-21(5,6)7/h10-11,20H,3-4,8-9,12-19H2,1-2,5-7H3
InChIKeyDDAZQTFWNOCRQD-UHFFFAOYSA-N
MW322.58 g/mol
LogP7.47
Rot. Bonds14

About 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane

5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane (PubChem CID 150009891) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane.

Molecular Properties

Compound Name5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane
PubChem CID150009891
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane
SMILESC=CC(C=C)(OC(C)(C)C)C(CCCC)CCCCCCCC
InChIInChI=1S/C22H42O/c1-8-12-14-15-16-17-19-20(18-13-9-2)22(10-3,11-4)23-21(5,6)7/h10-11,20H,3-4,8-9,12-19H2,1-2,5-7H3
InChIKeyDDAZQTFWNOCRQD-UHFFFAOYSA-N
XLogP7.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane?
The IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane (CID 150009891) is 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane.
What is the SMILES notation for 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane?
The canonical SMILES for 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane is C=CC(C=C)(OC(C)(C)C)C(CCCC)CCCCCCCC.
What is the InChIKey of 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane?
The InChIKey is DDAZQTFWNOCRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O/c1-8-12-14-15-16-17-19-20(18-13-9-2)22(10-3,11-4)23-21(5,6)7/h10-11,20H,3-4,8-9,12-19H2,1-2,5-7H3.
What are the key properties of 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane?
5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane has a molecular weight of 322.58 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylpropan-2-yl)oxy]penta-1,4-dien-3-yl]tridecane is sourced from PubChem (CID 150009891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).