(3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol

C12H21NO — CID 155071208

IUPAC(3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol
SMILESC=C(/C=C\C(=C/CCC)CCO)NC
InChIInChI=1S/C12H21NO/c1-4-5-6-12(9-10-14)8-7-11(2)13-3/h6-8,13-14H,2,4-5,9-10H2,1,3H3/b8-7-,12-6+
InChIKeyBTJXZFOSOVKOSG-HRZQEMGZSA-N
MW195.31 g/mol
LogP2.38
Rot. Bonds7

About (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol

(3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol (PubChem CID 155071208) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol.

Molecular Properties

Compound Name(3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol
PubChem CID155071208
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol
SMILESC=C(/C=C\C(=C/CCC)CCO)NC
InChIInChI=1S/C12H21NO/c1-4-5-6-12(9-10-14)8-7-11(2)13-3/h6-8,13-14H,2,4-5,9-10H2,1,3H3/b8-7-,12-6+
InChIKeyBTJXZFOSOVKOSG-HRZQEMGZSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol?
The IUPAC name of (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol (CID 155071208) is (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol.
What is the SMILES notation for (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol?
The canonical SMILES for (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol is C=C(/C=C\C(=C/CCC)CCO)NC.
What is the InChIKey of (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol?
The InChIKey is BTJXZFOSOVKOSG-HRZQEMGZSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-6-12(9-10-14)8-7-11(2)13-3/h6-8,13-14H,2,4-5,9-10H2,1,3H3/b8-7-,12-6+.
What are the key properties of (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol?
(3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol has a molecular weight of 195.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z)-3-butylidene-6-(methylamino)hepta-4,6-dien-1-ol is sourced from PubChem (CID 155071208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).