ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol

C13H27NO — CID 143711001

IUPACethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol
SMILESCC.CC/C=C(O)\C(=C/CC)NCCC
InChIInChI=1S/C11H21NO.C2H6/c1-4-7-10(12-9-6-3)11(13)8-5-2;1-2/h7-8,12-13H,4-6,9H2,1-3H3;1-2H3/b10-7+,11-8+;
InChIKeyFIWXAJMVIGUYKC-YXFMPUTOSA-N
MW213.36 g/mol
LogP4.16
Rot. Bonds6

About ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol

ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol (PubChem CID 143711001) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol.

Molecular Properties

Compound Nameethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol
PubChem CID143711001
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Nameethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol
SMILESCC.CC/C=C(O)\C(=C/CC)NCCC
InChIInChI=1S/C11H21NO.C2H6/c1-4-7-10(12-9-6-3)11(13)8-5-2;1-2/h7-8,12-13H,4-6,9H2,1-3H3;1-2H3/b10-7+,11-8+;
InChIKeyFIWXAJMVIGUYKC-YXFMPUTOSA-N
XLogP4.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-4-(prop-1-en-2-ylamino)hepta-2,4-dien-3-ol
CID 89339374
2,6-Dimethyl-1,2-dihydropyridin-4-ol
CID 118457583
(2E,4E)-4-piperazin-1-ylhepta-2,4-dien-3-ol
CID 142944063
ethane;(Z)-2-methyl-3-(propan-2-ylamino)pent-3-en-2-ol
CID 143542015
ethane;(2E,4E)-3-[ethyl(methyl)amino]hepta-2,4-dien-4-ol
CID 144226620
ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol
CID 144851096
(3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol
CID 146333083
(3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol
CID 155184988
6-Amino-3-(ethylamino)cyclohexa-1,5-dien-1-ol
CID 163903234
(3E)-2-(propylamino)hexa-1,3-dien-3-ol
CID 166783149
6-methyl-2-(methylaminomethyl)-1H-pyridin-2-ol
CID 172680975
5-(Ethylamino)cyclohexa-1,5-dien-1-ol
CID 173028013

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol?
The IUPAC name of ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol (CID 143711001) is ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol.
What is the SMILES notation for ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol?
The canonical SMILES for ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol is CC.CC/C=C(O)\C(=C/CC)NCCC.
What is the InChIKey of ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol?
The InChIKey is FIWXAJMVIGUYKC-YXFMPUTOSA-N. The full InChI is InChI=1S/C11H21NO.C2H6/c1-4-7-10(12-9-6-3)11(13)8-5-2;1-2/h7-8,12-13H,4-6,9H2,1-3H3;1-2H3/b10-7+,11-8+;.
What are the key properties of ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol?
ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol has a molecular weight of 213.36 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol is sourced from PubChem (CID 143711001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).