1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol

C28H33NO2 — CID 176534657

IUPAC1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol
SMILESCCCOCC(O)CNC1=c2ccccc2=C=C(C)/C=C/C2=C(CC=CC=C2)C(C)=C1
InChIInChI=1S/C28H33NO2/c1-4-16-31-20-25(30)19-29-28-18-22(3)26-12-7-5-6-10-23(26)15-14-21(2)17-24-11-8-9-13-27(24)28/h5-11,13-15,18,25,29-30H,4,12,16,19-20H2,1-3H3/b15-14+,22-18?,28-27?
InChIKeyYTLNXXJERXRKOB-HWPUEWBGSA-N
MW415.58 g/mol
LogP3.83
Rot. Bonds7

About 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol

1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol (PubChem CID 176534657) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol.

Molecular Properties

Compound Name1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol
PubChem CID176534657
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol
SMILESCCCOCC(O)CNC1=c2ccccc2=C=C(C)/C=C/C2=C(CC=CC=C2)C(C)=C1
InChIInChI=1S/C28H33NO2/c1-4-16-31-20-25(30)19-29-28-18-22(3)26-12-7-5-6-10-23(26)15-14-21(2)17-24-11-8-9-13-27(24)28/h5-11,13-15,18,25,29-30H,4,12,16,19-20H2,1-3H3/b15-14+,22-18?,28-27?
InChIKeyYTLNXXJERXRKOB-HWPUEWBGSA-N
XLogP3.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol?
The IUPAC name of 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol (CID 176534657) is 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol.
What is the SMILES notation for 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol?
The canonical SMILES for 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol is CCCOCC(O)CNC1=c2ccccc2=C=C(C)/C=C/C2=C(CC=CC=C2)C(C)=C1.
What is the InChIKey of 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol?
The InChIKey is YTLNXXJERXRKOB-HWPUEWBGSA-N. The full InChI is InChI=1S/C28H33NO2/c1-4-16-31-20-25(30)19-29-28-18-22(3)26-12-7-5-6-10-23(26)15-14-21(2)17-24-11-8-9-13-27(24)28/h5-11,13-15,18,25,29-30H,4,12,16,19-20H2,1-3H3/b15-14+,22-18?,28-27?.
What are the key properties of 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol?
1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol has a molecular weight of 415.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(13Z)-2,12-dimethyl-4-tricyclo[13.5.0.05,10]icosa-1(15),2,4,6,8,10,11,13,16,18-decaenyl]amino]-3-propoxypropan-2-ol is sourced from PubChem (CID 176534657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).