dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

C28H45NO4 — CID 3036087

IUPACdodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1cccc2ccccc12.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H21NO2.C12H24O2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-9,12,14,17-18H,10-11H2,1-2H3;2-11H2,1H3,(H,13,14)
InChIKeyCAWRJDLZCQEKMX-UHFFFAOYSA-N
MW459.67 g/mol
LogP6.57
Rot. Bonds16

About dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol (PubChem CID 3036087) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Namedodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
PubChem CID3036087
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Namedodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1cccc2ccccc12.CCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H21NO2.C12H24O2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-9,12,14,17-18H,10-11H2,1-2H3;2-11H2,1H3,(H,13,14)
InChIKeyCAWRJDLZCQEKMX-UHFFFAOYSA-N
XLogP6.57
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nadolol
CID 39147
Propranolol
CID 4946
Propranolol Hydrochloride
CID 62882
Esmolol Hydrochloride
CID 104769
Levobunolol
CID 39468
Esmolol
CID 59768
Dexpropranolol
CID 21138
Ronacaleret
CID 10345214
Dexpropranolol Hydrochloride
CID 66366
(+-)-Bunolol
CID 3914
Levobunolol Hydrochloride
CID 5284409
Levopropranolol
CID 91536

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol (CID 3036087) is dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1cccc2ccccc12.CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is CAWRJDLZCQEKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C12H24O2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-9,12,14,17-18H,10-11H2,1-2H3;2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?
dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 459.67 g/mol, XLogP of 6.57, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 3036087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).