(3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol

C13H21NO — CID 145138500

IUPAC(3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol
SMILESC=C/C(CCO)=C(\C=C)CC1CCCN1
InChIInChI=1S/C13H21NO/c1-3-11(7-9-15)12(4-2)10-13-6-5-8-14-13/h3-4,13-15H,1-2,5-10H2/b12-11-
InChIKeyHBNUPFHDYUCPOX-QXMHVHEDSA-N
MW207.32 g/mol
LogP2.18
Rot. Bonds6

About (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol

(3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol (PubChem CID 145138500) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol
PubChem CID145138500
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol
SMILESC=C/C(CCO)=C(\C=C)CC1CCCN1
InChIInChI=1S/C13H21NO/c1-3-11(7-9-15)12(4-2)10-13-6-5-8-14-13/h3-4,13-15H,1-2,5-10H2/b12-11-
InChIKeyHBNUPFHDYUCPOX-QXMHVHEDSA-N
XLogP2.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.18
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)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol?
The IUPAC name of (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol (CID 145138500) is (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol.
What is the SMILES notation for (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol?
The canonical SMILES for (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol is C=C/C(CCO)=C(\C=C)CC1CCCN1.
What is the InChIKey of (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol?
The InChIKey is HBNUPFHDYUCPOX-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-11(7-9-15)12(4-2)10-13-6-5-8-14-13/h3-4,13-15H,1-2,5-10H2/b12-11-.
What are the key properties of (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol?
(3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol has a molecular weight of 207.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol is sourced from PubChem (CID 145138500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).