1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol

C25H51NO2 — CID 91342522

IUPAC1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol
SMILESC=C(C)C(O)C(CC)NC(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H51NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23(6-2)25(28)22(3)4/h23-28H,3,5-21H2,1-2,4H3
InChIKeyBCKDJIIMXXCCCN-UHFFFAOYSA-N
MW397.69 g/mol
LogP6.87
Rot. Bonds21

About 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol

1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol (PubChem CID 91342522) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol.

Molecular Properties

Compound Name1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol
PubChem CID91342522
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol
SMILESC=C(C)C(O)C(CC)NC(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H51NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23(6-2)25(28)22(3)4/h23-28H,3,5-21H2,1-2,4H3
InChIKeyBCKDJIIMXXCCCN-UHFFFAOYSA-N
XLogP6.87
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol with MolForge

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Related Compounds

6-Amino-2-methylidene-1-(propan-2-ylamino)heptan-1-ol
CID 89073807
7-Amino-1-(4-hydroxyhex-5-en-3-ylamino)-2-methyloctan-1-ol
CID 91011969
2-[(17-Amino-16,18-dihydroxyoctadecan-6-yl)amino]-14-methylideneicosane-1,3-diol
CID 91140362
10-Amino-5-[[[1-hydroxy-2-methyl-5-(propan-2-ylamino)pentyl]amino]methyl]-3-methylideneundecan-4-ol
CID 91417760
2-(Nonadecan-3-ylamino)hexadec-1-en-3-ol
CID 143093240
(2R,4R)-2-(non-1-en-2-ylamino)octadecane-1,4-diol
CID 156073793
2-(Pentylamino)non-1-en-3-ol
CID 167158137
1-(3-Methylidenehexylamino)dodecan-2-ol
CID 176555523
(2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol
CID 42645677
2-Methyl-1-piperidin-2-ylprop-2-en-1-ol
CID 106634654
1-(Cyclohexen-1-yl)-2-(propan-2-ylamino)ethanol
CID 106654888
1-(Cyclohepten-1-yl)-2-(propan-2-ylamino)ethanol
CID 106654889

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol?
The IUPAC name of 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol (CID 91342522) is 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol.
What is the SMILES notation for 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol?
The canonical SMILES for 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol is C=C(C)C(O)C(CC)NC(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol?
The InChIKey is BCKDJIIMXXCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)26-23(6-2)25(28)22(3)4/h23-28H,3,5-21H2,1-2,4H3.
What are the key properties of 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol?
1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol has a molecular weight of 397.69 g/mol, XLogP of 6.87, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-5-methylhex-5-en-3-yl)amino]octadecan-1-ol is sourced from PubChem (CID 91342522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).