methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate

C24H35NO3 — CID 68708757

IUPACmethyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate
SMILESCC=CCCC(C)=CCCC(C)=CC(C)Nc1cc(C(=O)OC)ccc1OC
InChIInChI=1S/C24H35NO3/c1-7-8-9-11-18(2)12-10-13-19(3)16-20(4)25-22-17-21(24(26)28-6)14-15-23(22)27-5/h7-8,12,14-17,20,25H,9-11,13H2,1-6H3
InChIKeyMRJQFXFKMCRJOK-UHFFFAOYSA-N
MW385.55 g/mol
LogP6.31
Rot. Bonds11

About methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate

methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate (PubChem CID 68708757) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate
PubChem CID68708757
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Namemethyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate
SMILESCC=CCCC(C)=CCCC(C)=CC(C)Nc1cc(C(=O)OC)ccc1OC
InChIInChI=1S/C24H35NO3/c1-7-8-9-11-18(2)12-10-13-19(3)16-20(4)25-22-17-21(24(26)28-6)14-15-23(22)27-5/h7-8,12,14-17,20,25H,9-11,13H2,1-6H3
InChIKeyMRJQFXFKMCRJOK-UHFFFAOYSA-N
XLogP6.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[[(2E,6E)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]amino]-4-methoxybenzoate
CID 25106087
methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate
CID 163031152
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate
CID 52912705
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
4-methoxy-3-(propan-2-ylamino)benzamide
CID 43735396
methyl 4-ethoxy-3-[propyl-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
CID 143619250
3-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzamide
CID 115928738
5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66824434
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
methyl 3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxybenzoate
CID 10586709

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate?
The IUPAC name of methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate (CID 68708757) is methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate is CC=CCCC(C)=CCCC(C)=CC(C)Nc1cc(C(=O)OC)ccc1OC.
What is the InChIKey of methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate?
The InChIKey is MRJQFXFKMCRJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-7-8-9-11-18(2)12-10-13-19(3)16-20(4)25-22-17-21(24(26)28-6)14-15-23(22)27-5/h7-8,12,14-17,20,25H,9-11,13H2,1-6H3.
What are the key properties of methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate?
methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate has a molecular weight of 385.55 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate is sourced from PubChem (CID 68708757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).