(2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane

C20H43NO — CID 145332820

IUPAC(2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane
SMILESC/C=C(\C)C(O)(CCCN(CC)CC)/C(C)=C/C.CC.CC
InChIInChI=1S/C16H31NO.2C2H6/c1-7-14(5)16(18,15(6)8-2)12-11-13-17(9-3)10-4;2*1-2/h7-8,18H,9-13H2,1-6H3;2*1-2H3/b14-7+,15-8+;;
InChIKeyQHLJYNKVEGZVTC-RYCJZZGNSA-N
MW313.57 g/mol
LogP5.82
Rot. Bonds8

About (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane

(2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane (PubChem CID 145332820) has the molecular formula C20H43NO and a molecular weight of 313.57 g/mol. Its IUPAC name is (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane.

Molecular Properties

Compound Name(2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane
PubChem CID145332820
Molecular FormulaC20H43NO
Molecular Weight313.57 g/mol
Exact Mass313.33
IUPAC Name(2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane
SMILESC/C=C(\C)C(O)(CCCN(CC)CC)/C(C)=C/C.CC.CC
InChIInChI=1S/C16H31NO.2C2H6/c1-7-14(5)16(18,15(6)8-2)12-11-13-17(9-3)10-4;2*1-2/h7-8,18H,9-13H2,1-6H3;2*1-2H3/b14-7+,15-8+;;
InChIKeyQHLJYNKVEGZVTC-RYCJZZGNSA-N
XLogP5.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane?
The IUPAC name of (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane (CID 145332820) is (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane.
What is the SMILES notation for (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane?
The canonical SMILES for (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane is C/C=C(\C)C(O)(CCCN(CC)CC)/C(C)=C/C.CC.CC.
What is the InChIKey of (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane?
The InChIKey is QHLJYNKVEGZVTC-RYCJZZGNSA-N. The full InChI is InChI=1S/C16H31NO.2C2H6/c1-7-14(5)16(18,15(6)8-2)12-11-13-17(9-3)10-4;2*1-2/h7-8,18H,9-13H2,1-6H3;2*1-2H3/b14-7+,15-8+;;.
What are the key properties of (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane?
(2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane has a molecular weight of 313.57 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-[3-(diethylamino)propyl]-3,5-dimethylhepta-2,5-dien-4-ol;ethane is sourced from PubChem (CID 145332820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).