(2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol

C13H24N2O — CID 146321512

IUPAC(2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol
SMILESC/C=C(O)\C(=C/CC)CN1CCN(C)CC1
InChIInChI=1S/C13H24N2O/c1-4-6-12(13(16)5-2)11-15-9-7-14(3)8-10-15/h5-6,16H,4,7-11H2,1-3H3/b12-6-,13-5+
InChIKeyHIAQHKTWDNLWEG-VKQOEWNXSA-N
MW224.35 g/mol
LogP2.03
Rot. Bonds4

About (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol

(2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol (PubChem CID 146321512) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol.

Molecular Properties

Compound Name(2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol
PubChem CID146321512
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol
SMILESC/C=C(O)\C(=C/CC)CN1CCN(C)CC1
InChIInChI=1S/C13H24N2O/c1-4-6-12(13(16)5-2)11-15-9-7-14(3)8-10-15/h5-6,16H,4,7-11H2,1-3H3/b12-6-,13-5+
InChIKeyHIAQHKTWDNLWEG-VKQOEWNXSA-N
XLogP2.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol?
The IUPAC name of (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol (CID 146321512) is (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol.
What is the SMILES notation for (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol?
The canonical SMILES for (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol is C/C=C(O)\C(=C/CC)CN1CCN(C)CC1.
What is the InChIKey of (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol?
The InChIKey is HIAQHKTWDNLWEG-VKQOEWNXSA-N. The full InChI is InChI=1S/C13H24N2O/c1-4-6-12(13(16)5-2)11-15-9-7-14(3)8-10-15/h5-6,16H,4,7-11H2,1-3H3/b12-6-,13-5+.
What are the key properties of (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol?
(2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol has a molecular weight of 224.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-[(4-methylpiperazin-1-yl)methyl]hepta-2,4-dien-3-ol is sourced from PubChem (CID 146321512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).