4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol

C27H45NO3 — CID 87817168

IUPAC4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCN(CCC(O)(CC=C)CC=C)CCC(O)(CC=C)CC=C
InChIInChI=1S/C27H45NO3/c1-7-13-25(29,14-8-2)19-22-28(23-20-26(30,15-9-3)16-10-4)24-21-27(31,17-11-5)18-12-6/h7-12,29-31H,1-6,13-24H2
InChIKeyYGMFWFZDWBUZLN-UHFFFAOYSA-N
MW431.66 g/mol
LogP5.11
Rot. Bonds21

About 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol

4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol (PubChem CID 87817168) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol
PubChem CID87817168
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCN(CCC(O)(CC=C)CC=C)CCC(O)(CC=C)CC=C
InChIInChI=1S/C27H45NO3/c1-7-13-25(29,14-8-2)19-22-28(23-20-26(30,15-9-3)16-10-4)24-21-27(31,17-11-5)18-12-6/h7-12,29-31H,1-6,13-24H2
InChIKeyYGMFWFZDWBUZLN-UHFFFAOYSA-N
XLogP5.11
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol with MolForge

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Related Compounds

4-(3-bromopropyl)hepta-1,6-dien-4-ol
CID 23007811
2-prop-2-enylpent-4-ene-1,2-diol
CID 13218060
4-[(dimethylamino)methyl]hepta-1,6-dien-4-ol
CID 87299853
4-[[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]methyl]hepta-1,6-dien-4-ol
CID 87691553
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol
CID 13085285
2,2-bis(prop-2-enyl)pent-4-ene-1,1,1-triol
CID 155341339
4-aminohepta-1,6-dien-4-ol
CID 87970022
1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol
CID 71669760
4-(2-hydroxyethoxymethyl)hepta-1,6-dien-4-ol
CID 22034395
1-bromo-3-hydroxy-3-prop-2-enylhex-5-en-2-one
CID 23007858
(3S)-3-methylhexa-1,5-dien-3-ol
CID 11564468

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol (CID 87817168) is 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CCN(CCC(O)(CC=C)CC=C)CCC(O)(CC=C)CC=C.
What is the InChIKey of 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol?
The InChIKey is YGMFWFZDWBUZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-7-13-25(29,14-8-2)19-22-28(23-20-26(30,15-9-3)16-10-4)24-21-27(31,17-11-5)18-12-6/h7-12,29-31H,1-6,13-24H2.
What are the key properties of 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol?
4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol has a molecular weight of 431.66 g/mol, XLogP of 5.11, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(3-hydroxy-3-prop-2-enylhex-5-enyl)amino]ethyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 87817168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).