azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol

C21H37NO3 — CID 175717736

IUPACazane;3-phenoxy-12-prop-2-enoxydodecan-3-ol
SMILESC=CCOCCCCCCCCCC(O)(CC)Oc1ccccc1.N
InChIInChI=1S/C21H34O3.H3N/c1-3-18-23-19-14-9-7-5-6-8-13-17-21(22,4-2)24-20-15-11-10-12-16-20;/h3,10-12,15-16,22H,1,4-9,13-14,17-19H2,2H3;1H3
InChIKeyZFFPUPDFUKTNNP-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.65
Rot. Bonds15

About azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol

azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol (PubChem CID 175717736) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol.

Molecular Properties

Compound Nameazane;3-phenoxy-12-prop-2-enoxydodecan-3-ol
PubChem CID175717736
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nameazane;3-phenoxy-12-prop-2-enoxydodecan-3-ol
SMILESC=CCOCCCCCCCCCC(O)(CC)Oc1ccccc1.N
InChIInChI=1S/C21H34O3.H3N/c1-3-18-23-19-14-9-7-5-6-8-13-17-21(22,4-2)24-20-15-11-10-12-16-20;/h3,10-12,15-16,22H,1,4-9,13-14,17-19H2,2H3;1H3
InChIKeyZFFPUPDFUKTNNP-UHFFFAOYSA-N
XLogP5.65
TPSA73.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[2-(2-hydroxyethoxy)ethoxy]-2-phenoxyundecan-2-ol
CID 153313983
[diphenyl(4-prop-2-enoxybutoxy)methyl]benzene
CID 11462923
3-phenoxyhex-1-en-3-ol
CID 69380942
3-methyl-18-phenylmethoxyoctadec-1-en-3-ol
CID 15606204
2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane
CID 70615987
1,1-diphenoxydecoxybenzene
CID 150135541
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
penta-1,4-diene;pentoxybenzene
CID 174999180
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
3-ethyl-3-methoxy-1-prop-2-enoxyhexadecane
CID 87295740
diphenyl 11-undecoxyundecyl phosphite
CID 101311931

Frequently Asked Questions

What is the IUPAC name of azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol?
The IUPAC name of azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol (CID 175717736) is azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol.
What is the SMILES notation for azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol?
The canonical SMILES for azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol is C=CCOCCCCCCCCCC(O)(CC)Oc1ccccc1.N.
What is the InChIKey of azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol?
The InChIKey is ZFFPUPDFUKTNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3.H3N/c1-3-18-23-19-14-9-7-5-6-8-13-17-21(22,4-2)24-20-15-11-10-12-16-20;/h3,10-12,15-16,22H,1,4-9,13-14,17-19H2,2H3;1H3.
What are the key properties of azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol?
azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol has a molecular weight of 351.53 g/mol, XLogP of 5.65, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-phenoxy-12-prop-2-enoxydodecan-3-ol is sourced from PubChem (CID 175717736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).