11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol

C25H49NO3 — CID 173423915

IUPAC11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol
SMILESC=C(O)CN(CCCCCCCCCC(CO)CCCCCCCC)CC(=C)O
InChIInChI=1S/C25H49NO3/c1-4-5-6-7-11-14-17-25(22-27)18-15-12-9-8-10-13-16-19-26(20-23(2)28)21-24(3)29/h25,27-29H,2-22H2,1H3
InChIKeySTJTYZQZSUYIGP-UHFFFAOYSA-N
MW411.67 g/mol
LogP6.91
Rot. Bonds22

About 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol

11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol (PubChem CID 173423915) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol.

Molecular Properties

Compound Name11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol
PubChem CID173423915
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Name11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol
SMILESC=C(O)CN(CCCCCCCCCC(CO)CCCCCCCC)CC(=C)O
InChIInChI=1S/C25H49NO3/c1-4-5-6-7-11-14-17-25(22-27)18-15-12-9-8-10-13-16-19-26(20-23(2)28)21-24(3)29/h25,27-29H,2-22H2,1H3
InChIKeySTJTYZQZSUYIGP-UHFFFAOYSA-N
XLogP6.91
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-hexyldodecan-1-ol
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2-pentyldodecan-1-ol
CID 23125768
2-pentyltridecan-1-ol
CID 19896300
2-nonylundecan-1-ol
CID 14397092
11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol
CID 173431296
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857
(2S)-7-(diethylamino)-2-propylheptan-1-ol
CID 118889803
2-propyldodecan-1-ol
CID 14438908
(2S)-2-propyldecan-1-ol
CID 10176571

Frequently Asked Questions

What is the IUPAC name of 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol?
The IUPAC name of 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol (CID 173423915) is 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol.
What is the SMILES notation for 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol?
The canonical SMILES for 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol is C=C(O)CN(CCCCCCCCCC(CO)CCCCCCCC)CC(=C)O.
What is the InChIKey of 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol?
The InChIKey is STJTYZQZSUYIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-4-5-6-7-11-14-17-25(22-27)18-15-12-9-8-10-13-16-19-26(20-23(2)28)21-24(3)29/h25,27-29H,2-22H2,1H3.
What are the key properties of 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol?
11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol has a molecular weight of 411.67 g/mol, XLogP of 6.91, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[bis(2-hydroxyprop-2-enyl)amino]-2-octylundecan-1-ol is sourced from PubChem (CID 173423915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).